benzofenap_CONF305_water

Title:	benzofenap_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377261
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_CONF305_water
Cl	-1.306817	0.577522	-2.471210
Cl	-3.494823	2.491615	2.081653
O	1.795049	0.121892	1.122998
O	1.200870	2.382947	-2.660723
O	1.774549	-2.473299	1.749381
N	3.930648	0.350445	0.309207
N	4.634430	0.915936	-0.691818
C	2.438866	1.333428	-0.975498
C	2.623137	0.576883	0.187826
C	3.761157	1.485484	-1.483632
C	1.240234	1.919912	-1.532519
C	0.036146	2.026241	-0.648257
C	4.205847	2.191717	-2.711574
C	0.657800	-0.629999	0.736107
C	4.620206	-0.299357	1.400353
C	-1.202532	1.495471	-1.002886
C	-2.327428	1.599338	-0.183902
C	0.153289	2.709991	0.553161
C	0.772809	-2.067459	1.199196
C	-0.386728	-2.943933	0.925315
C	-2.150439	2.307677	1.008009
C	-0.941508	2.865326	1.382027
C	-3.653861	0.989710	-0.510784
C	-0.296003	-4.303154	1.226562
C	-1.572176	-2.461416	0.363211
C	-2.543722	-4.674684	0.416352
C	-1.358118	-5.152290	0.972369
C	-2.630778	-3.315276	0.116290
C	-3.701823	-5.584815	0.152675
H	5.292996	2.190401	-2.768419
H	3.819798	1.711633	-3.610764
H	3.866448	3.227357	-2.725632
H	-0.223181	-0.166717	1.185011
H	0.522588	-0.640815	-0.348213
H	4.832647	0.406830	2.201619
H	4.022404	-1.114807	1.792960
H	5.555131	-0.701698	1.023320
H	1.106444	3.132274	0.844019
H	-0.849267	3.408448	2.312022
H	-4.429809	1.754256	-0.560951
H	-3.648681	0.464352	-1.459934
H	-3.952150	0.277207	0.259193
H	0.611837	-4.705387	1.656412
H	-1.694829	-1.415188	0.114309
H	-1.265238	-6.205128	1.208167
H	-3.540929	-2.919025	-0.317177
H	-4.041248	-5.502132	-0.880447
H	-3.446732	-6.625845	0.343339
H	-4.551346	-5.326633	0.787174

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	1.734786
Cl2	C21	1.730293
O3	C9	1.329396
O3	C14	1.417166
O4	C11	1.220162
O5	C19	1.212804
N6	N7	1.348013
N6	C9	1.332514
N6	C15	1.445106
N7	C10	1.309183
C8	C11	1.446013
C8	C10	1.424702
C8	C9	1.399871
C10	C13	1.484707
C11	C12	1.497683
C12	C18	1.387315
C12	C16	1.393485
C13	H32	1.089926
C13	H30	1.088635
C13	H31	1.089980
C14	H33	1.091912
C14	C19	1.514586
C14	H34	1.092771
C15	H36	1.084650
C15	H35	1.088971
C15	H37	1.085411
C16	C17	1.395319
C17	C21	1.397756
C17	C23	1.495969
C18	H38	1.082324
C18	C22	1.381929
C19	C20	1.479102
C20	C24	1.395157
C20	C25	1.397881
C21	C22	1.382887
C22	H39	1.080917
C23	H41	1.084856
C23	H40	1.090478
C23	H42	1.090643
C24	C27	1.383378
C24	H43	1.082005
C25	H44	1.082400
C25	C28	1.382275
C26	C27	1.393886
C26	C28	1.394850
C26	C29	1.496350
C27	H45	1.082911
C28	H46	1.083182
C29	H48	1.088654
C29	H47	1.090590
C29	H49	1.091300

Solvation input


CPCM Dielectric	-0.04408761Eh
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	-2106.08590610	Eh
Nuclear Repulsion	3122.69832042	Eh
Electronic Energy	-5228.78422652	Eh
One Electron Energy	-9095.24436635	Eh
Two Electron Energy	3866.46013983	Eh
Potential Energy	-4205.78017370	Eh
Kinetic Energy	2099.69426761	Eh
Virial Ratio	2.00304408
Dispersion correction	-0.029691492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.78833	-6.99735	-2.20902
y	-21.28697	19.90006	-1.38691
z	1.35066	0.17346	1.52413
μ [Debye]			7.67868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.0859061	Eh
Final Single Point Energy	-2106.11559759
CPCM Dielectric	-0.04408761	Eh
Nuclear Repulsion	3122.69832042	Eh
Dispersion correction	-0.029691492	Eh

Report data

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