valifenalate_CONF247_gas

Title:	valifenalate_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398626
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF247_gas
Cl	-6.136206	0.701182	-0.784541
O	1.955113	-2.395970	0.091197
O	3.384781	2.077476	-0.647931
O	-0.641131	0.205915	3.883783
O	1.413414	1.564606	-1.618022
O	-1.451768	-1.759479	3.200972
N	0.249709	-1.098419	-0.635642
N	3.081066	0.030967	-1.424614
C	2.305262	-1.094633	-1.907928
C	3.203510	-2.167808	-2.520873
C	-0.597919	-1.259656	0.530922
C	1.487070	-1.624629	-0.723218
C	4.058678	-1.592470	-3.645306
C	2.356667	-3.326210	-3.039221
C	-0.015141	-0.510524	1.736849
C	-1.987788	-0.769751	0.201872
C	2.528297	1.255982	-1.255504
C	-2.188082	0.515225	-0.297359
C	-3.096031	-1.580696	0.406715
C	-0.796452	-0.774522	2.996263
C	-3.458649	0.973636	-0.603840
C	-4.374459	-1.134352	0.111422
C	2.965086	3.429953	-0.400863
C	-4.547388	0.141646	-0.397826
C	3.103022	4.269400	-1.657629
C	3.832066	3.939661	0.732766
C	-1.296203	0.042953	5.134723
H	1.640464	-0.720533	-2.691926
H	3.858234	-2.554723	-1.732859
H	-0.641248	-2.322238	0.775101
H	0.004233	-0.379486	-1.297368
H	4.702904	-0.779864	-3.311649
H	3.435172	-1.205430	-4.454414
H	4.699276	-2.367029	-4.068097
H	1.654327	-2.988481	-3.804966
H	1.789304	-3.810931	-2.246209
H	2.991062	-4.087313	-3.494056
H	3.936099	-0.172537	-0.931292
H	1.008844	-0.855143	1.909500
H	0.041377	0.561382	1.537479
H	-1.346884	1.181761	-0.458610
H	-2.963344	-2.575157	0.811384
H	-3.600400	1.970233	-0.998073
H	-5.229006	-1.775776	0.275802
H	1.918760	3.422765	-0.083825
H	2.468732	3.898188	-2.460687
H	4.136905	4.286478	-2.005705
H	2.804059	5.297389	-1.449848
H	3.720339	3.328405	1.627994
H	4.886468	3.951111	0.454029
H	3.543730	4.959431	0.987225
H	-1.069221	0.936249	5.710328
H	-2.375968	-0.046376	5.014056
H	-0.932189	-0.835249	5.668874

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.728286
O2	C12	1.215444
O3	C23	1.437491
O3	C17	1.333252
O4	C27	1.421452
O4	C20	1.331568
O5	C17	1.212284
O6	C20	1.200619
N7	C11	1.450980
N7	C12	1.347453
N7	H31	1.007474
N8	C17	1.354553
N8	C9	1.449979
N8	H38	1.007900
C9	H28	1.093874
C9	C10	1.527827
C9	C12	1.534233
C10	C14	1.525688
C10	H29	1.095141
C10	C13	1.525344
C11	C15	1.534630
C11	H30	1.091138
C11	C16	1.509972
C13	H32	1.089350
C13	H34	1.090440
C13	H33	1.092344
C14	H36	1.088909
C14	H35	1.092569
C14	H37	1.090234
C15	H40	1.091753
C15	C20	1.505412
C15	H39	1.094128
C16	C19	1.388451
C16	C18	1.393023
C18	H41	1.085305
C18	C21	1.385067
C19	C22	1.385929
C19	H42	1.081811
C21	C24	1.385641
C21	H43	1.081073
C22	H44	1.081062
C22	C24	1.384705
C23	H45	1.093327
C23	C26	1.515444
C23	C25	1.517616
C25	H47	1.091037
C25	H46	1.088588
C25	H48	1.090556
C26	H49	1.089748
C26	H50	1.090683
C26	H51	1.089871
C27	H52	1.086655
C27	H53	1.090153
C27	H54	1.090441

Total SCF energy

	Value	Units
Total Energy	-1686.33466008	Eh
Nuclear Repulsion	2737.45376003	Eh
Electronic Energy	-4423.78842011	Eh
One Electron Energy	-7750.30357745	Eh
Two Electron Energy	3326.51515734	Eh
Potential Energy	-3366.73231187	Eh
Kinetic Energy	1680.39765180	Eh
Virial Ratio	2.00353310
Dispersion correction	-0.028170879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.39227	-41.32260	1.06968
y	5.20795	-4.07205	1.13590
z	-6.27652	6.33770	0.06118
μ [Debye]			3.96897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33466008	Eh
Final Single Point Energy	-1686.36283095
Nuclear Repulsion	2737.45376003	Eh
Dispersion correction	-0.028170879	Eh

Report data

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