/1a/wb97md4_def2tzvp/dm_aniline_complex/opt_freq

JOB |

Atomic coordinates [Å]

121
/1a/wb97md4_def2tzvp/dm_aniline_complex/opt_freq_gs orca
C	-3.883723	-0.802029	-0.074114
C	-3.858975	0.222304	-0.970710
C	-2.496905	0.583858	-1.160113
C	-2.079578	1.806243	-1.683391
C	-0.871262	2.335619	-1.241229
C	-0.554605	3.721805	-1.143228
C	0.505051	3.832548	-0.298924
C	0.937232	2.511991	0.012359
C	2.157232	2.142235	0.569371
C	2.647304	0.868122	0.278285
C	4.022666	0.531900	0.197992
C	4.108200	-0.681683	-0.418822
C	2.779678	-1.141844	-0.623474
C	2.393665	-2.447194	-0.911100
C	1.127183	-2.863484	-0.506883
C	0.775557	-4.191985	-0.140240
C	-0.390529	-4.120722	0.561852
C	-0.805346	-2.760708	0.551125
C	-2.091443	-2.308518	0.832987
C	-2.534876	-1.147220	0.209346
N	-1.706016	-0.270372	-0.445917
N	0.142491	-2.012909	-0.090586
N	1.904967	-0.160344	-0.228170
N	0.068663	1.618511	-0.555679
H	-4.743554	-1.286628	0.342528
H	-4.691348	0.727348	-1.419004
H	-1.091156	4.512768	-1.627304
H	0.961312	4.733441	0.056201
H	4.822977	1.167638	0.519679
H	4.992269	-1.234210	-0.657834
H	1.368502	-5.059952	-0.350520
H	-0.944833	-4.923095	1.006878
P	0.102070	-0.207095	-0.332995
O	-0.128409	0.055574	1.309921
O	0.304347	-0.369435	-1.995809
C	-3.052268	2.602759	-2.452747
C	-3.513209	2.109875	-3.671565
C	-3.558409	3.808166	-1.972889
C	-4.427339	2.832813	-4.415481
C	-4.481188	4.521332	-2.716504
C	-4.909501	4.042557	-3.943490
H	-3.137324	1.165451	-4.035922
H	-3.259130	4.164955	-0.998582
H	-4.767677	2.447002	-5.364266
H	-4.871468	5.451520	-2.332441
C	3.029868	3.062084	1.310400
C	3.516083	2.634769	2.547636
C	3.407239	4.315615	0.836254
C	4.321527	3.460650	3.307922
C	4.225548	5.132024	1.595547
C	4.675216	4.714799	2.837241
H	3.236959	1.659459	2.917097
H	3.104862	4.625518	-0.150360
H	4.676795	3.121659	4.269039
H	4.517580	6.098092	1.212443
C	-2.992254	-3.182827	1.600621
C	-4.135533	-3.745467	1.040519
C	-2.663690	-3.475528	2.922689
C	-4.946422	-4.569723	1.799562
C	-3.484628	-4.290545	3.679538
C	-4.628462	-4.837221	3.120889
H	-4.367244	-3.565118	0.001093
H	-1.772681	-3.043097	3.354620
H	-5.827447	-5.007877	1.355867
H	-3.229024	-4.501924	4.706550
C	3.338454	-3.462109	-1.407607
C	4.508542	-3.786964	-0.727954
C	3.025779	-4.138242	-2.585551
C	5.363914	-4.748273	-1.236174
C	3.888246	-5.091789	-3.093539
C	5.062279	-5.395036	-2.423215
H	4.728806	-3.314101	0.217411
H	2.110957	-3.897716	-3.107831
H	6.266406	-4.997722	-0.699117
H	3.641702	-5.601578	-4.012329
C	-0.532755	-0.739457	-3.011299
C	-0.574419	0.070120	-4.143089
C	-1.294451	-1.901237	-2.975604
C	-1.359318	-0.285363	-5.224538
C	-2.089737	-2.240143	-4.056615
C	-2.124431	-1.439261	-5.184233
H	0.007419	0.978376	-4.162769
H	-1.268157	-2.545978	-2.110711
H	-1.376557	0.348167	-6.098563
H	-2.680027	-3.143106	-4.014912
H	-2.741829	-1.712260	-6.025619
C	0.634705	-0.011486	2.437218
C	0.424663	0.975027	3.397610
C	1.554433	-1.023123	2.681693
C	1.126063	0.946205	4.587479
C	2.259997	-1.036955	3.873197
C	2.050368	-0.057894	4.828181
H	-0.295801	1.752239	3.193487
H	1.718002	-1.803800	1.954186
H	0.953472	1.713472	5.326377
H	2.973895	-1.826533	4.054249
H	2.600843	-0.078757	5.755680
H	5.307153	5.358374	3.429447
H	-5.266299	-5.476595	3.711182
H	-5.625193	4.604269	-4.523426
H	5.733913	-6.141212	-2.818490
C	6.105955	-0.184766	-3.035638
N	4.670807	-0.002608	-3.041466
C	3.928240	-0.965172	-3.825417
C	4.160954	1.277812	-2.919321
C	2.809376	1.539300	-3.178772
C	2.290832	2.810809	-3.052195
C	3.092519	3.867837	-2.657713
C	4.424717	3.622063	-2.373866
C	4.953676	2.352528	-2.496799
H	6.329890	-1.248284	-3.097105
H	6.531725	0.195028	-2.107461
H	6.592886	0.320511	-3.877797
H	4.477372	-1.903801	-3.855440
H	3.765060	-0.623580	-4.854092
H	2.959041	-1.163691	-3.366453
H	2.156011	0.744037	-3.491020
H	1.247834	2.984646	-3.279376
H	2.686989	4.866414	-2.592636
H	5.070791	4.431013	-2.065530
H	6.000303	2.215341	-2.283428

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H25	1.071324
C1	C20	1.420878
C1	C2	1.361527
C2	C3	1.421911
C2	H26	1.071859
C3	C4	1.393631
C3	N21	1.365756
C4	C36	1.473931
C4	C5	1.391321
C5	C6	1.425268
C5	N24	1.366632
C6	H27	1.071372
C6	C7	1.359406
C7	H28	1.070465
C7	C8	1.423920
C8	N24	1.369447
C8	C9	1.391180
C9	C46	1.468584
C9	C10	1.395803
C10	C11	1.418137
C10	N23	1.365761
C11	H29	1.071514
C11	C12	1.364023
C12	H30	1.069575
C12	C13	1.420775
C13	N23	1.372854
C13	C14	1.391285
C14	C66	1.472820
C14	C15	1.393078
C15	C16	1.422316
C15	N22	1.366162
C16	C17	1.363000
C16	H31	1.071993
C17	H32	1.071962
C17	C18	1.421909
C18	C19	1.392109
C18	N22	1.367257
C19	C56	1.471441
C19	C20	1.390746
C20	N21	1.373041
P33	O34	1.679669
P33	N24	1.839441
P33	N21	1.812714
P33	O35	1.682920
P33	N22	1.822460
P33	N23	1.806547
O34	C87	1.362952
O35	C76	1.367068
C36	C37	1.393169
C36	C38	1.392641
C37	H42	1.079807
C37	C39	1.382637
C38	C40	1.383145
C38	H43	1.079880
C39	C41	1.385185
C39	H44	1.079293
C40	C41	1.384981
C40	H45	1.079385
C41	H100	1.078917
C46	C47	1.396337
C46	C48	1.392323
C47	H52	1.079649
C47	C49	1.381613
C48	C50	1.382996
C48	H53	1.077441
C49	C51	1.385470
C49	H54	1.079294
C50	C51	1.384948
C50	H55	1.079509
C51	H98	1.079000
C56	C58	1.393374
C56	C57	1.391893
C57	C59	1.383143
C57	H62	1.080103
C58	H63	1.080490
C58	C60	1.382394
C59	C61	1.385120
C59	H64	1.079374
C60	H65	1.079244
C60	C61	1.385388
C61	H99	1.078926
C66	C67	1.391605
C66	C68	1.393726
C67	H72	1.079736
C67	C69	1.383497
C68	C70	1.382445
C68	H73	1.080522
C69	C71	1.385046
C69	H74	1.079420
C70	C71	1.385513
C70	H75	1.079279
C71	H101	1.078941
C76	C78	1.389672
C76	C77	1.392156
C77	H82	1.078820
C77	C79	1.382739
C78	H83	1.079084
C78	C80	1.384168
C79	C81	1.385100
C79	H84	1.079619
C80	H85	1.079594
C80	C81	1.383524
C81	H86	1.078721
C87	C88	1.392723
C87	C89	1.388912
C88	H93	1.079256
C88	C90	1.381514
C89	C91	1.384808
C89	H94	1.079573
C90	C92	1.385818
C90	H95	1.079100
C91	C92	1.383654
C91	H96	1.079752
C92	H97	1.078755
C102	N103	1.446674
C102	H111	1.088575
C102	H113	1.096193
C102	H112	1.089512
N103	C105	1.383599
N103	C104	1.446553
C104	H114	1.087875
C104	H116	1.090598
C104	H115	1.096123
C105	C110	1.400695
C105	C106	1.400876
C106	C107	1.379001
C106	H117	1.075559
C107	H118	1.081515
C107	C108	1.384062
C108	H119	1.079743
C108	C109	1.384097
C109	C110	1.380807
C109	H120	1.080223
C110	H121	1.076929

Total SCF energy

	Value	Units
Total Energy	-187.08180728946166	Eh
Nuclear Repulsion	3.29396781463858	Eh
Electronic Energy	-190.37494748539112	Eh
One Electron Energy	-190.37494748539112	Eh
Two Electron Energy	0.00000000000000	Eh
Potential Energy
Kinetic Energy
Virial Ratio

Population analysis

Loewdin

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	31.535689472	-31.459629123	0.076060349
y	0.861327643	-1.485581434	-0.624253791
z	-19.276413853	19.344040333	0.067626481
μ [Debye]			1.607677316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-187.08180729	Eh
Final Single Point Energy	-187.10155876	Eh
Nuclear Repulsion	3.29396781	Eh

JOB |

Atomic coordinates [Å]

121
/1a/wb97md4_def2tzvp/dm_aniline_complex/opt_freq_gs orca
C	-3.900734	-0.791345	-0.114759
C	-3.879165	0.274782	-0.953563
C	-2.519869	0.670789	-1.103049
C	-2.112684	1.908731	-1.583737
C	-0.899689	2.413526	-1.162078
C	-0.579823	3.804723	-1.057564
C	0.478817	3.913317	-0.224792
C	0.923935	2.587256	0.074823
C	2.152345	2.242059	0.609869
C	2.646430	0.973633	0.338015
C	4.030278	0.638963	0.268304
C	4.124853	-0.570971	-0.332094
C	2.798942	-1.057338	-0.527899
C	2.445955	-2.366873	-0.780081
C	1.171225	-2.792466	-0.421407
C	0.822417	-4.126355	-0.072450
C	-0.375172	-4.078594	0.569625
C	-0.815303	-2.727175	0.545038
C	-2.119249	-2.308781	0.760632
C	-2.550218	-1.133974	0.175220
N	-1.714956	-0.214414	-0.431490
N	0.153429	-1.950315	-0.047105
N	1.903800	-0.073017	-0.142980
N	0.054871	1.684265	-0.492181
H	-4.761683	-1.321349	0.252315
H	-4.717235	0.792999	-1.385697
H	-1.137287	4.600758	-1.517644
H	0.950386	4.816822	0.116166
H	4.831463	1.287082	0.576280
H	5.020139	-1.105659	-0.590224
H	1.441568	-4.988132	-0.250679
H	-0.938430	-4.898636	0.980135
P	0.097300	-0.144759	-0.282027
O	-0.155440	0.088045	1.355966
O	0.322840	-0.310662	-1.927580
C	-3.099154	2.753438	-2.309594
C	-3.478026	2.406289	-3.602542
C	-3.689501	3.856268	-1.697440
C	-4.418805	3.165158	-4.283921
C	-4.631969	4.611701	-2.378690
C	-4.995615	4.270614	-3.674732
H	-3.033504	1.541480	-4.073768
H	-3.422067	4.113169	-0.681516
H	-4.701744	2.889408	-5.290935
H	-5.087302	5.464199	-1.892925
C	3.030760	3.201783	1.324608
C	3.476086	2.848585	2.598003
C	3.453051	4.407376	0.769925
C	4.309675	3.694538	3.312911
C	4.290421	5.250614	1.485065
C	4.716890	4.900351	2.758813
H	3.159342	1.908577	3.028394
H	3.152415	4.676852	-0.230749
H	4.641408	3.409666	4.302336
H	4.616837	6.180754	1.039563
C	-3.064908	-3.229630	1.440968
C	-4.071909	-3.882243	0.735579
C	-2.912100	-3.471259	2.803211
C	-4.924512	-4.758069	1.390820
C	-3.769232	-4.344467	3.456977
C	-4.777162	-4.988139	2.752295
H	-4.177106	-3.714417	-0.327750
H	-2.123965	-2.969870	3.349402
H	-5.701507	-5.265423	0.835071
H	-3.647777	-4.522226	4.516992
C	3.437403	-3.383733	-1.211776
C	4.555917	-3.691192	-0.441552
C	3.213120	-4.078712	-2.397635
C	5.450247	-4.662273	-0.866774
C	4.109287	-5.047652	-2.822129
C	5.232585	-5.337922	-2.059824
H	4.716031	-3.186347	0.500945
H	2.338816	-3.849342	-2.991975
H	6.314124	-4.896406	-0.259396
H	3.929721	-5.575001	-3.749294
C	-0.511160	-0.775438	-2.914748
C	-0.635587	0.034863	-4.036945
C	-1.156343	-2.005573	-2.869581
C	-1.403390	-0.381911	-5.112729
C	-1.939574	-2.402849	-3.945412
C	-2.067211	-1.600519	-5.069819
H	-0.134006	0.992148	-4.050769
H	-1.063045	-2.659380	-2.019155
H	-1.490752	0.256182	-5.982049
H	-2.446273	-3.357714	-3.899722
H	-2.673853	-1.922986	-5.904925
C	0.640928	-0.070121	2.458289
C	0.461491	0.880181	3.458431
C	1.534935	-1.117711	2.647159
C	1.178229	0.790698	4.640047
C	2.260732	-1.185431	3.829865
C	2.090689	-0.239288	4.829613
H	-0.243963	1.682838	3.292918
H	1.676585	-1.881703	1.901661
H	1.029675	1.536164	5.409962
H	2.960916	-1.998961	3.966511
H	2.658369	-0.306100	5.747534
H	5.369457	5.561056	3.313574
H	-5.443688	-5.671195	3.261491
H	-5.730895	4.861019	-4.204770
H	5.931906	-6.094263	-2.390049
C	6.050908	-0.409607	-3.353803
N	4.623972	-0.168272	-3.376153
C	3.801671	-1.111757	-4.108338
C	4.154906	1.118220	-3.207254
C	2.790124	1.407197	-3.372673
C	2.301830	2.685463	-3.168584
C	3.146722	3.725633	-2.805432
C	4.497829	3.452480	-2.643066
C	5.003438	2.176016	-2.838831
H	6.226891	-1.481087	-3.403822
H	6.492247	-0.047727	-2.425356
H	6.577528	0.067031	-4.189715
H	4.345778	-2.045055	-4.213468
H	3.543268	-0.747686	-5.109532
H	2.874439	-1.328044	-3.576874
H	2.102584	0.624680	-3.643915
H	1.241615	2.866087	-3.294817
H	2.760729	4.723706	-2.649836
H	5.179146	4.244977	-2.359802
H	6.061482	2.009553	-2.706935

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H25	1.075584
C1	C20	1.423157
C1	C2	1.356718
C2	C3	1.423676
C2	H26	1.075941
C3	C4	1.389014
C3	N21	1.372028
C4	C36	1.487791
C4	C5	1.379845
C5	C6	1.431316
C5	N24	1.375416
C6	H27	1.075226
C6	C7	1.351303
C7	C8	1.430502
C7	H28	1.074686
C8	N24	1.375558
C8	C9	1.383628
C9	C46	1.484431
C9	C10	1.388139
C10	N23	1.370522
C10	C11	1.425447
C11	H29	1.075549
C11	C12	1.354017
C12	C13	1.425809
C12	H30	1.074272
C13	N23	1.385038
C13	C14	1.379521
C14	C15	1.390940
C14	C66	1.484363
C15	N22	1.373036
C15	C16	1.422216
C16	C17	1.359691
C16	H31	1.075999
C17	H32	1.076219
C17	C18	1.421497
C18	C19	1.386293
C18	N22	1.375713
C19	C56	1.484955
C19	C20	1.381526
C20	N21	1.382516
P33	O34	1.673648
P33	N24	1.841547
P33	N21	1.819743
P33	N22	1.821640
P33	O35	1.669202
P33	N23	1.813263
O34	C87	1.369063
O35	C76	1.373344
C36	C37	1.391320
C36	C38	1.392651
C37	H42	1.080532
C37	C39	1.387525
C38	C40	1.386732
C38	H43	1.081490
C39	C41	1.387751
C39	H44	1.081744
C40	C41	1.388634
C40	H45	1.081688
C41	H100	1.081737
C46	C47	1.394489
C46	C48	1.392644
C47	H52	1.081285
C47	C49	1.386218
C48	C50	1.386962
C48	H53	1.079049
C49	C51	1.388104
C49	H54	1.081740
C50	C51	1.388162
C50	H55	1.081749
C51	H98	1.081728
C56	C58	1.391920
C56	C57	1.391951
C57	C59	1.386847
C57	H62	1.081619
C58	H63	1.082069
C58	C60	1.387291
C59	C61	1.388617
C59	H64	1.081659
C60	H65	1.081657
C60	C61	1.388097
C61	H99	1.081713
C66	C68	1.392681
C66	C67	1.392426
C67	H72	1.081113
C67	C69	1.386953
C68	C70	1.386418
C68	H73	1.081785
C69	C71	1.388253
C69	H74	1.081670
C70	C71	1.388223
C70	H75	1.081654
C71	H101	1.081735
C76	C78	1.389796
C76	C77	1.389747
C77	H82	1.080819
C77	C79	1.385833
C78	H83	1.076751
C78	C80	1.388773
C79	C81	1.388346
C79	H84	1.081902
C80	H85	1.081942
C80	C81	1.387197
C81	H86	1.081389
C87	C88	1.391242
C87	C89	1.390095
C88	H93	1.081350
C88	C90	1.384896
C89	C91	1.389302
C89	H94	1.076808
C90	H95	1.081923
C90	C92	1.389025
C91	C92	1.386938
C91	H96	1.082017
C92	H97	1.081343
C102	N103	1.447373
C102	H111	1.086987
C102	H113	1.096933
C102	H112	1.089840
N103	C104	1.449979
N103	C105	1.379714
C104	H116	1.090410
C104	H115	1.096225
C104	H114	1.085426
C105	C110	1.405231
C105	C106	1.404814
C106	C107	1.383491
C106	H117	1.076390
C107	H118	1.082874
C107	C108	1.388408
C108	H119	1.081365
C108	C109	1.387972
C109	C110	1.386840
C109	H120	1.082812
C110	H121	1.079149

Solvation input


CPCM Dielectric	-0.08530918672704Eh
Parameters:
Epsilon	35.6880
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
H	1.2000
P	2.1200
O	2.1680

Total SCF energy

	Value	Units
Total Energy	-3235.61137181651566	Eh
Nuclear Repulsion	12756.12188147923007	Eh
Electronic Energy	-15991.62831202420784	Eh
One Electron Energy	-29777.02771583959475	Eh
Two Electron Energy	13785.39940381538690	Eh
Potential Energy	-6461.77495912805716	Eh
Kinetic Energy	3226.16358731154105	Eh
Virial Ratio	2.00292848897748

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	20.152885548	-20.533659897	-0.380774349
y	-1.479003033	0.255260601	-1.223742432
z	-13.892935181	14.225549863	0.332614683
μ [Debye]			3.365524052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3235.61137182	Eh
Dispersion correction	-0.30081847	Eh
Final Single Point Energy	-3235.92460156	Eh
CPCM Dielectric	-0.08530919	Eh
Nuclear Repulsion	12756.12188148	Eh
Zero point vibrational energy	0.97263779	Eh


Total enthalpy	-3234.8933683	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.09784434	Eh
Rotational entropy	0.01910245	Eh
Translational entropy	0.02206133	Eh
Final entropy	0.13900812	Eh
Final Gibbs free energy	-3235.03237642	Eh

Report data

This HTML file

Title:	/1a/wb97md4_def2tzvp/dm_aniline_complex/opt_freq_gs orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/494907
Program:	Orca 6.1.1 - RELEASE
Author:	Bowen, Alice: Wika, Anastazja: Natrajan, Lousie: Lubomir, Loci: Renningholtz, Tim: Trowbridge, Aaron: Trujillo, Cristina: Garner, Ruth: Kerry, Nicholas: Brookfield, Adam: Miah, Rayyan
Formula:	C64H49N5O2P
Calculation type:	Geometry optimization
Method:
Calculation type:	Geometry optimization Minimum
Method:
Calculation type:	Geometry optimization
Method:	DFT ( wb97m-d4rev )
Calculation type:	Geometry optimization
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

No orbital from

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

No orbital from Select molden file

No orbital from