/1a/wb97md4_def2tzvp/dm_aniline

JOB |

Atomic coordinates [Å]

121
/1a/wb97md4_def2tzvp/dm_aniline_complex/ex orca
C	-3.900778	-0.791327	-0.114612
C	-3.879217	0.274771	-0.953451
C	-2.519918	0.670754	-1.102996
C	-2.112732	1.908661	-1.583762
C	-0.899714	2.413463	-1.162152
C	-0.579817	3.804656	-1.057733
C	0.478842	3.913282	-0.224989
C	0.923915	2.587235	0.074747
C	2.152314	2.242031	0.609826
C	2.646407	0.973599	0.337996
C	4.030253	0.638912	0.268315
C	4.124824	-0.571022	-0.332097
C	2.798910	-1.057375	-0.527918
C	2.445898	-2.366912	-0.780092
C	1.171175	-2.792498	-0.421389
C	0.822357	-4.126386	-0.072421
C	-0.375218	-4.078610	0.569682
C	-0.815340	-2.727187	0.545110
C	-2.119287	-2.308777	0.760730
C	-2.550253	-1.133967	0.175336
N	-1.714998	-0.214425	-0.431410
N	0.153392	-1.950331	-0.047044
N	1.903774	-0.073047	-0.143000
N	0.054837	1.684230	-0.492219
H	-4.761721	-1.321320	0.252496
H	-4.717295	0.792980	-1.385580
H	-1.137266	4.600675	-1.517862
H	0.950454	4.816802	0.115868
H	4.831444	1.287013	0.576328
H	5.020111	-1.105718	-0.590225
H	1.441490	-4.988175	-0.250666
H	-0.938476	-4.898647	0.980200
P	0.097267	-0.144788	-0.281997
O	-0.155400	0.088084	1.356000
O	0.322783	-0.310718	-1.927557
C	-3.099205	2.753312	-2.309682
C	-3.478051	2.406058	-3.602610
C	-3.689585	3.856179	-1.697624
C	-4.418822	3.164865	-4.284067
C	-4.632057	4.611543	-2.378949
C	-4.995677	4.270351	-3.674971
H	-3.033507	1.541217	-4.073773
H	-3.422182	4.113167	-0.681714
H	-4.701736	2.889032	-5.291067
H	-5.087416	5.464065	-1.893252
C	3.030732	3.201735	1.324592
C	3.475945	2.848523	2.598017
C	3.453207	4.407252	0.769884
C	4.309596	3.694396	3.312948
C	4.290652	5.250407	1.485043
C	4.716994	4.900141	2.758832
H	3.159080	1.908559	3.028404
H	3.152649	4.676743	-0.230811
H	4.641240	3.409512	4.302400
H	4.617208	6.180493	1.039530
C	-3.064947	-3.229612	1.441085
C	-4.071975	-3.882231	0.735738
C	-2.912117	-3.471189	2.803330
C	-4.924583	-4.758017	1.391030
C	-3.769250	-4.344354	3.457148
C	-4.777211	-4.988028	2.752514
H	-4.177197	-3.714430	-0.327589
H	-2.123967	-2.969782	3.349484
H	-5.701603	-5.265377	0.835323
H	-3.647780	-4.522070	4.517168
C	3.437297	-3.383774	-1.211903
C	4.555814	-3.691389	-0.441741
C	3.212901	-4.078656	-2.397796
C	5.450030	-4.662533	-0.867056
C	4.108951	-5.047665	-2.822379
C	5.232249	-5.338089	-2.060136
H	4.715995	-3.186655	0.500803
H	2.338584	-3.849175	-2.992081
H	6.313901	-4.896801	-0.259718
H	3.929292	-5.574943	-3.749565
C	-0.511256	-0.775440	-2.914722
C	-0.635374	0.034730	-4.037051
C	-1.156770	-2.005395	-2.869422
C	-1.403209	-0.381997	-5.112831
C	-1.940025	-2.402614	-3.945256
C	-2.067363	-1.600418	-5.069788
H	-0.133522	0.991870	-4.050988
H	-1.063698	-2.659116	-2.018905
H	-1.490332	0.255995	-5.982249
H	-2.446989	-3.357332	-3.899459
H	-2.674047	-1.922833	-5.904883
C	0.640948	-0.070183	2.458327
C	0.461547	0.880115	3.458484
C	1.534881	-1.117838	2.647206
C	1.178241	0.790567	4.640120
C	2.260641	-1.185613	3.829936
C	2.090622	-0.239485	4.829700
H	-0.243845	1.682826	3.292967
H	1.676503	-1.881838	1.901713
H	1.029700	1.536022	5.410049
H	2.960787	-1.999179	3.966586
H	2.658270	-0.306350	5.747634
H	5.369613	5.560781	3.313604
H	-5.443743	-5.671048	3.261753
H	-5.730955	4.860703	-4.205070
H	5.931478	-6.094481	-2.390433
C	6.051451	-0.408995	-3.353744
N	4.624467	-0.167921	-3.375875
C	3.802321	-1.111523	-4.108097
C	4.155212	1.118530	-3.207110
C	2.790338	1.407192	-3.372286
C	2.301828	2.685398	-3.168357
C	3.146583	3.725802	-2.805553
C	4.497771	3.452951	-2.643391
C	5.003600	2.176553	-2.839024
H	6.227601	-1.480465	-3.403421
H	6.492907	-0.046729	-2.425507
H	6.577828	0.067450	-4.189921
H	4.346566	-2.044743	-4.213205
H	3.543909	-0.747480	-5.109302
H	2.875097	-1.327952	-3.576670
H	2.102897	0.624471	-3.643199
H	1.241553	2.865781	-3.294410
H	2.760416	4.723817	-2.650036
H	5.178982	4.245639	-2.360413
H	6.061704	2.010330	-2.707314

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	1.075585
C1	C20	1.423162
C1	C2	1.356717
C2	C3	1.423678
C2	H26	1.075942
C3	C4	1.389010
C3	N21	1.372030
C4	C36	1.487792
C4	C5	1.379852
C5	C6	1.431312
C5	N24	1.375412
C6	H27	1.075228
C6	C7	1.351303
C7	C8	1.430501
C7	H28	1.074686
C8	N24	1.375560
C8	C9	1.383633
C9	C46	1.484433
C9	C10	1.388142
C10	N23	1.370521
C10	C11	1.425448
C11	H29	1.075553
C11	C12	1.354023
C12	C13	1.425810
C12	H30	1.074276
C13	N23	1.385039
C13	C14	1.379528
C14	C15	1.390939
C14	C66	1.484366
C15	N22	1.373048
C15	C16	1.422220
C16	C17	1.359693
C16	H31	1.076001
C17	H32	1.076218
C17	C18	1.421498
C18	C19	1.386303
C18	N22	1.375716
C19	C56	1.484956
C19	C20	1.381520
C20	N21	1.382516
P33	O34	1.673650
P33	N24	1.841548
P33	N21	1.819747
P33	N22	1.821631
P33	O35	1.669209
P33	N23	1.813266
O34	C87	1.369067
O35	C76	1.373347
C36	C37	1.391320
C36	C38	1.392652
C37	H42	1.080539
C37	C39	1.387524
C38	C40	1.386734
C38	H43	1.081490
C39	C41	1.387753
C39	H44	1.081745
C40	C41	1.388634
C40	H45	1.081687
C41	H100	1.081737
C46	C47	1.394484
C46	C48	1.392644
C47	H52	1.081281
C47	C49	1.386218
C48	C50	1.386967
C48	H53	1.079051
C49	C51	1.388106
C49	H54	1.081740
C50	C51	1.388161
C50	H55	1.081749
C51	H98	1.081725
C56	C58	1.391915
C56	C57	1.391952
C57	C59	1.386849
C57	H62	1.081616
C58	H63	1.082069
C58	C60	1.387289
C59	C61	1.388619
C59	H64	1.081658
C60	H65	1.081656
C60	C61	1.388096
C61	H99	1.081714
C66	C68	1.392680
C66	C67	1.392428
C67	H72	1.081112
C67	C69	1.386952
C68	C70	1.386418
C68	H73	1.081789
C69	C71	1.388252
C69	H74	1.081672
C70	C71	1.388221
C70	H75	1.081653
C71	H101	1.081733
C76	C78	1.389795
C76	C77	1.389749
C77	H82	1.080818
C77	C79	1.385834
C78	H83	1.076751
C78	C80	1.388773
C79	C81	1.388345
C79	H84	1.081902
C80	H85	1.081941
C80	C81	1.387193
C81	H86	1.081388
C87	C88	1.391246
C87	C89	1.390098
C88	H93	1.081350
C88	C90	1.384894
C89	C91	1.389306
C89	H94	1.076807
C90	H95	1.081923
C90	C92	1.389024
C91	C92	1.386936
C91	H96	1.082020
C92	H97	1.081341
C102	N103	1.447373
C102	H111	1.086989
C102	H113	1.096934
C102	H112	1.089837
N103	C104	1.449985
N103	C105	1.379724
C104	H116	1.090413
C104	H115	1.096228
C104	H114	1.085426
C105	C110	1.405227
C105	C106	1.404810
C106	C107	1.383488
C106	H117	1.076393
C107	H118	1.082871
C107	C108	1.388409
C108	H119	1.081362
C108	C109	1.387967
C109	C110	1.386841
C109	H120	1.082811
C110	H121	1.079149

Solvation input


CPCM Dielectric	-0.08681911632471Eh
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	-3235.62383366426729	Eh
Nuclear Repulsion	12689.35951083610962	Eh
Electronic Energy	-15924.87680930022361	Eh
One Electron Energy	-29643.96727089093110	Eh
Two Electron Energy	13719.09046159070749	Eh
Potential Energy	-6461.22777594294712	Eh
Kinetic Energy	3225.60394227867982	Eh
Virial Ratio	2.00310636134035

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	20.154671225	-20.536601519	-0.381930294
y	-1.477792435	0.252620242	-1.225172194
z	-13.893269383	14.227081948	0.333812565
μ [Debye]			3.370493618

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-118.908671	0.00	0	0.0000
1 0-1A -> 1-3A		-118.873425	.96	7735	1292.772	0.00	0.00	0.00	0.00	9.53E-07
2 0-1A -> 2-3A		-118.873295	.96	7764	1288.027	0.00	0.00	0.00	0.00	9.53E-07
3 0-1A -> 3-1A		-118.835067	2.00	16154	619.049	4.68E-03	3.00E-01	2.72E-02	6.89E-02	3.09E-01
4 0-1A -> 4-1A		-118.834301	2.02	16322	612.669	2.03E-03	1.21E-01	1.40E-01	8.02E-02	2.02E-01
5 0-1A -> 5-3A		-118.834013	2.03	16385	610.310	0.00	0.00	0.00	0.00	9.53E-07
6 0-1A -> 6-3A		-118.833842	2.04	16423	608.913	0.00	0.00	0.00	0.00	9.53E-07
7 0-1A -> 7-1A		-118.798793	2.99	24115	414.679	8.65E-01	-3.43	-1.20E-01	-8.95E-02	3.43
8 0-1A -> 8-1A		-118.797791	3.02	24335	410.934	8.98E-01	5.10E-04	3.46	-3.99E-01	3.48
9 0-1A -> 9-3A		-118.795018	3.09	24944	400.907	0.00	0.00	0.00	0.00	9.53E-07
10 0-1A -> 10-3A		-118.791207	3.20	25780	387.899	0.00	0.00	0.00	0.00	9.53E-07

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 0.96Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
246a	-7.8433	249a	-1.8303	14.15
246a	-7.8433	250a	-1.7673	2.16
247a	-7.6643	249a	-1.8303	3.61
247a	-7.6643	250a	-1.7673	18.09
248a	-7.5264	249a	-1.8303	6.9
246b	-7.8433	249b	-1.8303	14.15
246b	-7.8433	250b	-1.7673	2.16
247b	-7.6643	249b	-1.8303	3.61
247b	-7.6643	250b	-1.7673	18.09
248b	-7.5264	249b	-1.8303	6.9

2 ∆E (eV): 0.96Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
246a	-7.8433	249a	-1.8303	2.4
246a	-7.8433	250a	-1.7673	12.62
247a	-7.6643	249a	-1.8303	20.15
247a	-7.6643	250a	-1.7673	3.33
248a	-7.5264	250a	-1.7673	6.32
246b	-7.8433	249b	-1.8303	2.4
246b	-7.8433	250b	-1.7673	12.62
247b	-7.6643	249b	-1.8303	20.15
247b	-7.6643	250b	-1.7673	3.33
248b	-7.5264	250b	-1.7673	6.32

3 ∆E (eV): 2.00Osc. strength : 4.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
246a	-7.8433	249a	-1.8303	4.85
246a	-7.8433	250a	-1.7673	10.83
247a	-7.6643	249a	-1.8303	17.24
247a	-7.6643	250a	-1.7673	6.05
248a	-7.5264	249a	-1.8303	3.13
248a	-7.5264	250a	-1.7673	5.98
246b	-7.8433	249b	-1.8303	4.85
246b	-7.8433	250b	-1.7673	10.83
247b	-7.6643	249b	-1.8303	17.24
247b	-7.6643	250b	-1.7673	6.05

4 ∆E (eV): 2.02Osc. strength : 2.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
246a	-7.8433	249a	-1.8303	12.1
246a	-7.8433	250a	-1.7673	4.35
247a	-7.6643	249a	-1.8303	6.8
247a	-7.6643	250a	-1.7673	15.41
248a	-7.5264	249a	-1.8303	6.55
248a	-7.5264	250a	-1.7673	2.87
246b	-7.8433	249b	-1.8303	12.1
246b	-7.8433	250b	-1.7673	4.35
247b	-7.6643	249b	-1.8303	6.8
247b	-7.6643	250b	-1.7673	15.41

5 ∆E (eV): 2.03Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
246a	-7.8433	249a	-1.8303	15.03
247a	-7.6643	250a	-1.7673	25.34
248a	-7.5264	249a	-1.8303	8.4
246b	-7.8433	249b	-1.8303	15.03
247b	-7.6643	250b	-1.7673	25.34
248b	-7.5264	249b	-1.8303	8.4

6 ∆E (eV): 2.04Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
246a	-7.8433	250a	-1.7673	16.38
247a	-7.6643	249a	-1.8303	23.02
248a	-7.5264	250a	-1.7673	9.36
246b	-7.8433	250b	-1.7673	16.38
247b	-7.6643	249b	-1.8303	23.02
248b	-7.5264	250b	-1.7673	9.36

7 ∆E (eV): 2.99Osc. strength : 8.65E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
246a	-7.8433	250a	-1.7673	1.15
247a	-7.6643	249a	-1.8303	16.63
247a	-7.6643	250a	-1.7673	1.63
248a	-7.5264	249a	-1.8303	1.66
248a	-7.5264	250a	-1.7673	26.87
246b	-7.8433	250b	-1.7673	1.15
247b	-7.6643	249b	-1.8303	16.63
247b	-7.6643	250b	-1.7673	1.63
248b	-7.5264	249b	-1.8303	1.66
248b	-7.5264	250b	-1.7673	26.87

8 ∆E (eV): 3.02Osc. strength : 8.98E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
246a	-7.8433	249a	-1.8303	4.49
247a	-7.6643	249a	-1.8303	1.2
247a	-7.6643	250a	-1.7673	22.6
248a	-7.5264	249a	-1.8303	17.82
248a	-7.5264	250a	-1.7673	2.46
246b	-7.8433	249b	-1.8303	4.49
247b	-7.6643	249b	-1.8303	1.2
247b	-7.6643	250b	-1.7673	22.6
248b	-7.5264	249b	-1.8303	17.82
248b	-7.5264	250b	-1.7673	2.46

9 ∆E (eV): 3.09Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
246a	-7.8433	250a	-1.7673	16.22
248a	-7.5264	250a	-1.7673	30.84
248a	-7.5264	251a	0.5820	1.24
246b	-7.8433	250b	-1.7673	16.22
248b	-7.5264	250b	-1.7673	30.84
248b	-7.5264	251b	0.5820	1.24

10 ∆E (eV): 3.20Osc. strength : 0.00

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
246a	-7.8433	249a	-1.8303	15.29
248a	-7.5264	249a	-1.8303	30.36
246b	-7.8433	249b	-1.8303	15.29
248b	-7.5264	249b	-1.8303	30.36

Final results


Total Energy	-3235.62383366	Eh
Dispersion correction	-0.3008165	Eh
Final Single Point Energy	-3235.88940504	Eh
CPCM Dielectric	-0.08681912	Eh
Nuclear Repulsion	12689.35951084	Eh
<S^2>	-0	(expected value: 0)

Report data

This HTML file

Title:	/1a/wb97md4_def2tzvp/dm_aniline_complex/ex orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/494908
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:	Single point
Method:	TDDFT ( wb97m-d4rev no TDA )

GENERAL INFO