/1a/wb97md4_def2tzvp/opt_freq

JOB |

Atomic coordinates [Å]

101
/1a/wb97md4_def2tzvp/opt_freq_gs orca
C	-3.833178	-0.827655	-0.020915
C	-3.764238	0.239240	-0.863889
C	-2.400275	0.635720	-0.931125
C	-1.968547	1.883024	-1.378055
C	-0.812685	2.420421	-0.820104
C	-0.508027	3.805758	-0.685617
C	0.492747	3.910097	0.229110
C	0.898694	2.585506	0.561846
C	2.088067	2.222058	1.185910
C	2.613463	0.958468	0.922802
C	4.003361	0.658566	0.906725
C	4.155845	-0.511533	0.227539
C	2.854348	-0.993119	-0.080607
C	2.523617	-2.283457	-0.482167
C	1.243065	-2.753075	-0.200624
C	0.897842	-4.110779	0.047310
C	-0.318424	-4.111175	0.662001
C	-0.764554	-2.761198	0.712170
C	-2.077854	-2.351783	0.929687
C	-2.501227	-1.161611	0.346757
N	-1.647148	-0.234096	-0.196174
N	0.209308	-1.953662	0.197058
N	1.930896	-0.062393	0.326196
N	0.073120	1.697616	-0.070223
H	-4.710635	-1.348369	0.305728
H	-4.571397	0.749575	-1.350696
H	-1.009591	4.600212	-1.200066
H	0.931052	4.805951	0.619888
H	4.767865	1.292622	1.309767
H	5.071279	-1.007765	-0.024445
H	1.526573	-4.949757	-0.176280
H	-0.884553	-4.953032	1.008362
P	0.141645	-0.139694	0.064328
O	-0.223392	0.019779	1.693611
O	0.502579	-0.192204	-1.572982
C	-2.876755	2.673176	-2.225050
C	-3.220069	2.174327	-3.480431
C	-3.431649	3.876317	-1.796133
C	-4.066174	2.890148	-4.306686
C	-4.287631	4.581183	-2.622846
C	-4.598067	4.097132	-3.882917
H	-2.802548	1.233927	-3.807985
H	-3.225567	4.236708	-0.799320
H	-4.314175	2.501268	-5.282354
H	-4.717979	5.509226	-2.278614
C	2.930466	3.191948	1.904361
C	3.303330	2.907124	3.216833
C	3.396528	4.358248	1.302724
C	4.089307	3.796046	3.926079
C	4.193158	5.237185	2.013939
C	4.532012	4.965212	3.329109
H	2.955305	1.995599	3.679408
H	3.169680	4.554066	0.265330
H	4.360407	3.572071	4.946372
H	4.555024	6.135048	1.536600
C	-3.009963	-3.290556	1.573264
C	-4.102021	-3.832284	0.901116
C	-2.763303	-3.667766	2.892002
C	-4.944032	-4.719201	1.547211
C	-3.615844	-4.544936	3.535909
C	-4.708910	-5.070503	2.866277
H	-4.267712	-3.587262	-0.137644
H	-1.912136	-3.251497	3.411154
H	-5.784191	-5.140645	1.016686
H	-3.424343	-4.821310	4.561385
C	3.526553	-3.233937	-0.987188
C	4.651445	-3.589996	-0.248440
C	3.316864	-3.815586	-2.236115
C	5.560878	-4.496298	-0.762783
C	4.236081	-4.711193	-2.749762
C	5.360771	-5.051603	-2.015883
H	4.791928	-3.185265	0.743010
H	2.440550	-3.543265	-2.806370
H	6.426552	-4.772898	-0.180511
H	4.072079	-5.146769	-3.723434
C	-0.200315	-0.479051	-2.707417
C	-0.024556	0.371331	-3.795186
C	-1.028785	-1.587351	-2.826544
C	-0.673580	0.113496	-4.987923
C	-1.683678	-1.830163	-4.021916
C	-1.510601	-0.984844	-5.103702
H	0.626075	1.225819	-3.687794
H	-1.159343	-2.264355	-1.995399
H	-0.528877	0.776766	-5.826958
H	-2.327991	-2.692365	-4.105701
H	-2.021447	-1.182750	-6.033015
C	0.492043	-0.045711	2.854240
C	0.247799	0.938825	3.807310
C	1.399471	-1.060459	3.129439
C	0.907313	0.906218	5.021509
C	2.063698	-1.077483	4.344039
C	1.822471	-0.098636	5.291910
H	-0.463507	1.718145	3.579917
H	1.584424	-1.839759	2.405071
H	0.709297	1.672222	5.755586
H	2.769461	-1.868242	4.549319
H	2.341234	-0.120687	6.237505
H	5.148291	5.656496	3.882576
H	-5.371126	-5.758626	3.368220
H	-5.261125	4.653096	-4.527321
H	6.075285	-5.754188	-2.415673

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	C20	1.421549
C1	H25	1.071340
C1	C2	1.361478
C2	H26	1.071881
C2	C3	1.422010
C3	N21	1.365259
C3	C4	1.393522
C4	C5	1.391446
C4	C36	1.471932
C5	C6	1.424802
C5	N24	1.367267
C6	H27	1.071159
C6	C7	1.359838
C7	C8	1.424797
C7	H28	1.071155
C8	C9	1.391459
C8	N24	1.367272
C9	C46	1.471902
C9	C10	1.393530
C10	C11	1.421976
C10	N23	1.365282
C11	H29	1.071884
C11	C12	1.361498
C12	H30	1.071336
C12	C13	1.421539
C13	C14	1.391260
C13	N23	1.372772
C14	C15	1.392703
C14	C66	1.471169
C15	C16	1.422677
C15	N22	1.365967
C16	H31	1.071998
C16	C17	1.362772
C17	C18	1.422669
C17	H32	1.072003
C18	C19	1.392728
C18	N22	1.365966
C19	C56	1.471161
C19	C20	1.391245
C20	N21	1.372774
P33	N22	1.820076
P33	O35	1.677443
P33	N23	1.809964
P33	N21	1.810125
P33	O34	1.677274
P33	N24	1.843504
O34	C87	1.364989
O35	C76	1.365022
C36	C38	1.392633
C36	C37	1.393806
C37	H42	1.079800
C37	C39	1.382386
C38	H43	1.079809
C38	C40	1.383111
C39	C41	1.385388
C39	H44	1.079194
C40	H45	1.079333
C40	C41	1.385083
C41	H100	1.078888
C46	C47	1.393820
C46	C48	1.392637
C47	C49	1.382379
C47	H52	1.079803
C48	H53	1.079811
C48	C50	1.383104
C49	C51	1.385392
C49	H54	1.079193
C50	C51	1.385086
C50	H55	1.079332
C51	H98	1.078888
C56	C58	1.393628
C56	C57	1.392064
C57	C59	1.383128
C57	H62	1.080052
C58	H63	1.080409
C58	C60	1.382342
C59	C61	1.385146
C59	H64	1.079323
C60	H65	1.079192
C60	C61	1.385432
C61	H99	1.078884
C66	C68	1.393594
C66	C67	1.392088
C67	C69	1.383113
C67	H72	1.080054
C68	H73	1.080405
C68	C70	1.382355
C69	H74	1.079324
C69	C71	1.385159
C70	H75	1.079194
C70	C71	1.385419
C71	H101	1.078883
C76	C78	1.388842
C76	C77	1.391863
C77	C79	1.382148
C77	H82	1.079353
C78	C80	1.384470
C78	H83	1.079899
C79	H84	1.079280
C79	C81	1.385770
C80	C81	1.383756
C80	H85	1.079607
C81	H86	1.078774
C87	C88	1.391872
C87	C89	1.388839
C88	C90	1.382136
C88	H93	1.079353
C89	H94	1.079919
C89	C91	1.384464
C90	C92	1.385771
C90	H95	1.079278
C91	C92	1.383760
C91	H96	1.079602
C92	H97	1.078773

Total SCF energy

	Value	Units
Total Energy	-161.39195193857711	Eh
Nuclear Repulsion	2.80553454100942	Eh
Electronic Energy	-164.19748647958650	Eh
One Electron Energy	-164.19748647958650	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	0.109035055	-0.110609695	-0.001574641
y	-2.970880557	3.011804616	0.040924059
z	0.224371311	-0.226653260	-0.002281949
μ [Debye]			0.104259130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-161.39195194	Eh
Final Single Point Energy	-161.43358511	Eh
Nuclear Repulsion	2.80553454	Eh

JOB |

Atomic coordinates [Å]

101
/1a/wb97md4_def2tzvp/opt_freq_gs orca
C	-3.847289	-0.806123	-0.055890
C	-3.791818	0.289367	-0.852376
C	-2.432313	0.712372	-0.900206
C	-2.015155	1.965711	-1.317254
C	-0.838093	2.475595	-0.801008
C	-0.523456	3.864241	-0.675989
C	0.500522	3.967491	0.201574
C	0.921272	2.639653	0.522620
C	2.129423	2.299729	1.102947
C	2.641732	1.033645	0.869598
C	4.029287	0.711488	0.874428
C	4.170130	-0.482502	0.247907
C	2.863666	-0.965897	-0.048232
C	2.545050	-2.262227	-0.405808
C	1.260148	-2.720863	-0.166818
C	0.905764	-4.079293	0.072389
C	-0.324623	-4.081668	0.646856
C	-0.780901	-2.732860	0.679143
C	-2.098457	-2.340996	0.851560
C	-2.510316	-1.141020	0.303571
N	-1.655168	-0.184772	-0.209137
N	0.208947	-1.911933	0.194324
N	1.937140	-0.010797	0.323194
N	0.073540	1.740721	-0.080919
H	-4.719495	-1.363349	0.236619
H	-4.609829	0.810222	-1.318397
H	-1.056680	4.662427	-1.160419
H	0.966816	4.866247	0.563406
H	4.804177	1.355007	1.252635
H	5.082908	-1.010240	0.035249
H	1.545364	-4.921756	-0.126293
H	-0.900977	-4.929666	0.974017
P	0.141003	-0.096870	0.057182
O	-0.214606	0.049418	1.683635
O	0.493343	-0.171472	-1.574707
C	-2.951886	2.804561	-2.109364
C	-3.248997	2.437021	-3.418422
C	-3.575130	3.918460	-1.552748
C	-4.141414	3.187406	-4.170136
C	-4.469980	4.664762	-2.304635
C	-4.751498	4.303935	-3.615736
H	-2.776453	1.564015	-3.846507
H	-3.372619	4.190163	-0.525807
H	-4.360666	2.896793	-5.188761
H	-4.953006	5.525682	-1.862469
C	2.995039	3.308189	1.767556
C	3.318508	3.140348	3.111028
C	3.528974	4.385070	1.064545
C	4.146141	4.051573	3.750530
C	4.359383	5.292585	1.704841
C	4.665729	5.130950	3.049579
H	2.916664	2.295884	3.653391
H	3.308674	4.502622	0.012402
H	4.385965	3.915576	4.796534
H	4.773001	6.123522	1.149393
C	-3.068236	-3.309250	1.423850
C	-4.021818	-3.934547	0.625587
C	-2.991338	-3.624132	2.777365
C	-4.897216	-4.856073	1.180304
C	-3.870841	-4.543465	3.330564
C	-4.825651	-5.159671	2.533456
H	-4.067313	-3.709538	-0.431371
H	-2.244323	-3.143938	3.395658
H	-5.632385	-5.341523	0.552699
H	-3.808326	-4.778619	4.384475
C	3.588195	-3.229509	-0.832734
C	4.575289	-3.662711	0.047776
C	3.550502	-3.738117	-2.127626
C	5.522293	-4.586230	-0.368837
C	4.501604	-4.658690	-2.543201
C	5.489272	-5.083143	-1.665107
H	4.592205	-3.285933	1.061573
H	2.777878	-3.407037	-2.809083
H	6.283795	-4.921649	0.322264
H	4.469090	-5.044761	-3.553076
C	-0.248853	-0.573378	-2.655967
C	-0.168145	0.246257	-3.775764
C	-0.995160	-1.745003	-2.701221
C	-0.842583	-0.096235	-4.936539
C	-1.681330	-2.067348	-3.865020
C	-1.612300	-1.251155	-4.984574
H	0.424630	1.148961	-3.720049
H	-1.052851	-2.410697	-1.856258
H	-0.773349	0.549093	-5.802141
H	-2.268302	-2.975874	-3.891239
H	-2.146977	-1.515254	-5.886632
C	0.546775	-0.135291	2.809399
C	0.404798	0.834689	3.794871
C	1.369462	-1.234272	3.025539
C	1.092941	0.714191	4.991287
C	2.067431	-1.334213	4.222156
C	1.937313	-0.366926	5.207947
H	-0.246353	1.677369	3.607517
H	1.475815	-2.012115	2.288131
H	0.975550	1.475081	5.751418
H	2.713211	-2.187621	4.381213
H	2.482258	-0.457795	6.137510
H	5.313130	5.840575	3.547034
H	-5.509614	-5.878444	2.964364
H	-5.449614	4.887738	-4.200496
H	6.229372	-5.802757	-1.988416

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	1.075549
C1	C20	1.424382
C1	C2	1.355568
C2	H26	1.075922
C2	C3	1.424596
C3	N21	1.373462
C3	C4	1.385211
C4	C5	1.382739
C4	C36	1.486127
C5	N24	1.374643
C5	C6	1.429323
C6	H27	1.075221
C6	C7	1.352519
C7	C8	1.429425
C7	H28	1.075228
C8	C9	1.382735
C8	N24	1.375132
C9	C10	1.385598
C9	C46	1.485930
C10	C11	1.424471
C10	N23	1.373268
C11	H29	1.075924
C11	C12	1.355720
C12	H30	1.075590
C12	C13	1.424155
C13	C14	1.381973
C13	N23	1.381529
C14	C66	1.485278
C14	C15	1.385076
C15	N22	1.374705
C15	C16	1.424128
C16	H31	1.076247
C16	C17	1.357892
C17	H32	1.076252
C17	C18	1.424259
C18	C19	1.385366
C18	N22	1.374325
C19	C56	1.485094
C19	C20	1.381978
C20	N21	1.381506
P33	O35	1.671158
P33	N23	1.817768
P33	N22	1.821504
P33	N21	1.817934
P33	N24	1.844008
P33	O34	1.671289
O34	C87	1.371555
O35	C76	1.371680
C36	C38	1.392489
C36	C37	1.391759
C37	H42	1.081062
C37	C39	1.387285
C38	H43	1.081407
C38	C40	1.386743
C39	C41	1.387876
C39	H44	1.081723
C40	H45	1.081669
C40	C41	1.388681
C41	H100	1.081728
C46	C47	1.392020
C46	C48	1.392474
C47	C49	1.387181
C47	H52	1.081090
C48	C50	1.386774
C48	H53	1.081367
C49	C51	1.387933
C49	H54	1.081728
C50	C51	1.388630
C50	H55	1.081692
C51	H98	1.081738
C56	C57	1.391955
C56	C58	1.391785
C57	C59	1.386810
C57	H62	1.081600
C58	H63	1.082083
C58	C60	1.387346
C59	C61	1.388637
C59	H64	1.081676
C60	H65	1.081635
C60	C61	1.388075
C61	H99	1.081722
C66	C68	1.391707
C66	C67	1.391875
C67	H72	1.081680
C67	C69	1.386820
C68	H73	1.082102
C68	C70	1.387354
C69	C71	1.388643
C69	H74	1.081671
C70	H75	1.081645
C70	C71	1.388055
C71	H101	1.081721
C76	C78	1.389866
C76	C77	1.390058
C77	C79	1.385484
C77	H82	1.081370
C78	H83	1.077237
C78	C80	1.388943
C79	H84	1.081900
C79	C81	1.388745
C80	C81	1.387205
C80	H85	1.081963
C81	H86	1.081359
C87	C88	1.390027
C87	C89	1.389708
C88	C90	1.385450
C88	H93	1.081300
C89	C91	1.388899
C89	H94	1.077089
C90	H95	1.081912
C90	C92	1.388783
C91	C92	1.387213
C91	H96	1.081959
C92	H97	1.081346

Solvation input


CPCM Dielectric	-0.07978901202644Eh
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	-2869.18797052379296	Eh
Nuclear Repulsion	9937.16930239172507	Eh
Electronic Energy	-12806.25813174061113	Eh
One Electron Energy	-23657.88782719465962	Eh
Two Electron Energy	10851.62969545404849	Eh
Potential Energy	-5730.00112298440490	Eh
Kinetic Energy	2860.81315246061195	Eh
Virial Ratio	2.00292742574117

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.089325555	-0.089345269	-0.000019714
y	-2.921536321	2.947387224	0.025850903
z	0.284313458	-0.282390013	0.001923445
μ [Debye]			0.065889425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.18797052	Eh
Dispersion correction	-0.25088274	Eh
Final Single Point Energy	-2869.44494534	Eh
CPCM Dielectric	-0.07978901	Eh
Nuclear Repulsion	9937.16930239	Eh
Zero point vibrational energy	0.79677469	Eh


Total enthalpy	-2868.59987243	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.07845083	Eh
Rotational entropy	0.01885854	Eh
Translational entropy	0.0218683	Eh
Final entropy	0.11917767	Eh
Final Gibbs free energy	-2868.7190501	Eh

Report data

This HTML file

Title:	/1a/wb97md4_def2tzvp/opt_freq_gs orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/494903
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:	C56H38N4O2P
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