benzofenap_CONF164_water

Title:	benzofenap_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377296
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF164_water
Cl	-0.263639	0.887688	-2.326266
Cl	-3.975259	0.802922	1.590905
O	1.565621	-0.611950	-0.057260
O	1.607553	3.725475	-0.343204
O	0.125044	-0.750427	3.069808
N	3.610565	-0.247367	-1.116304
N	4.353120	0.753949	-1.625954
C	2.464034	1.586152	-0.734455
C	2.474037	0.203136	-0.587308
C	3.691282	1.863231	-1.394512
C	1.433037	2.516089	-0.346543
C	0.102328	1.992862	0.105801
C	4.236334	3.176877	-1.818972
C	1.709478	-0.872045	1.343930
C	4.024900	-1.621513	-1.284578
C	-0.755074	1.261713	-0.707086
C	-2.023281	0.842131	-0.299054
C	-0.329460	2.336439	1.380359
C	0.364795	-1.193581	1.962970
C	-0.601252	-2.052098	1.249374
C	-2.405220	1.221440	0.987722
C	-1.576459	1.947361	1.827961
C	-2.887188	0.033099	-1.212873
C	-0.241711	-2.879055	0.183052
C	-1.927385	-2.060158	1.684798
C	-2.522226	-3.663711	-0.020280
C	-1.190623	-3.676422	-0.432762
C	-2.873056	-2.843587	1.051490
C	-3.549155	-4.488058	-0.730265
H	3.537302	3.709855	-2.464188
H	4.439376	3.818836	-0.961266
H	5.167125	3.039156	-2.366945
H	2.386919	-1.719502	1.501512
H	2.126815	-0.002857	1.856452
H	5.109970	-1.658839	-1.286332
H	3.659389	-2.232683	-0.464008
H	3.650985	-2.025075	-2.224359
H	0.316691	2.907317	2.034081
H	-1.904777	2.216227	2.822190
H	-3.807997	-0.284324	-0.733921
H	-3.156359	0.601086	-2.104558
H	-2.361704	-0.862852	-1.545698
H	0.780833	-2.935089	-0.163715
H	-2.227871	-1.441479	2.519228
H	-0.890892	-4.320719	-1.250220
H	-3.899839	-2.821545	1.395123
H	-4.438170	-4.636819	-0.119171
H	-3.864004	-3.995001	-1.652569
H	-3.155423	-5.465333	-1.008663

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	C16	1.732959
Cl2	C21	1.733208
O3	C9	1.330615
O3	C14	1.432368
O4	C11	1.221917
O5	C19	1.216124
N6	C9	1.332098
N6	C15	1.445084
N6	N7	1.346761
N7	C10	1.312289
C8	C9	1.390858
C8	C11	1.441601
C8	C10	1.420769
C10	C13	1.484222
C11	C12	1.499723
C12	C18	1.388879
C12	C16	1.389425
C13	H31	1.090411
C13	H32	1.088859
C13	H30	1.090420
C14	H34	1.091942
C14	H33	1.096331
C14	C19	1.514849
C15	H36	1.086491
C15	H35	1.085713
C15	H37	1.088973
C16	C17	1.396742
C17	C21	1.394828
C17	C23	1.495304
C18	C22	1.380846
C18	H38	1.082019
C19	C20	1.476319
C20	C24	1.396485
C20	C25	1.395811
C21	C22	1.385571
C22	H39	1.081006
C23	H42	1.090703
C23	H41	1.090947
C23	H40	1.085376
C24	H43	1.081195
C24	C27	1.384000
C25	H44	1.081355
C25	C28	1.381714
C26	C28	1.394409
C26	C27	1.394084
C26	C29	1.496065
C27	H45	1.083141
C28	H46	1.082983
C29	H49	1.089769
C29	H48	1.092190
C29	H47	1.088997

Solvation input


CPCM Dielectric	-0.04627107Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08278793	Eh
Nuclear Repulsion	3277.21931254	Eh
Electronic Energy	-5383.30210046	Eh
One Electron Energy	-9405.46324766	Eh
Two Electron Energy	4022.16114720	Eh
Potential Energy	-4205.80945963	Eh
Kinetic Energy	2099.72667170	Eh
Virial Ratio	2.00302712
Dispersion correction	-0.034904183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.64953	-7.76429	-0.11476
y	-19.59848	15.94953	-3.64895
z	-4.76473	4.17452	-0.59020
μ [Debye]			9.39996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08278793	Eh
Final Single Point Energy	-2106.11769211
CPCM Dielectric	-0.04627107	Eh
Nuclear Repulsion	3277.21931254	Eh
Dispersion correction	-0.034904183	Eh

Report data

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