benzofenap_CONF9_octanol

Title:	benzofenap_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377316
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_CONF9_octanol
Cl	-0.730512	0.062567	-1.221317
Cl	-3.817566	4.410001	-0.330650
O	3.228781	-1.209336	1.018759
O	0.731969	0.375373	2.290448
O	1.867351	-2.218004	-1.054689
N	3.916919	0.321506	-0.510251
N	3.588460	1.489495	-1.093825
C	1.977797	0.881124	0.361670
C	2.998799	-0.076844	0.366431
C	2.423540	1.832225	-0.604257
C	0.813236	0.944528	1.214179
C	-0.340102	1.800322	0.783289
C	1.787619	3.101545	-1.050096
C	2.163520	-2.098287	1.292230
C	5.124579	-0.378701	-0.875566
C	-1.124426	1.492434	-0.323379
C	-2.217848	2.268110	-0.712691
C	-0.673608	2.902385	1.556616
C	1.421024	-2.506487	0.034256
C	0.152342	-3.247310	0.194714
C	-2.485947	3.383795	0.083521
C	-1.740108	3.707116	1.203697
C	-3.072719	1.958619	-1.901074
C	-0.587865	-3.574825	-0.943085
C	-0.346006	-3.614911	1.444837
C	-2.301117	-4.601090	0.419473
C	-1.794235	-4.238261	-0.829244
C	-1.552562	-4.285032	1.551085
C	-3.628253	-5.281954	0.542266
H	0.882851	2.923015	-1.632356
H	1.514850	3.741272	-0.211209
H	2.482602	3.653163	-1.682244
H	2.626873	-2.986873	1.728441
H	1.491214	-1.679457	2.039612
H	5.559445	0.131045	-1.729895
H	5.846559	-0.378685	-0.060127
H	4.900782	-1.406457	-1.156136
H	-0.084116	3.146900	2.430711
H	-1.989412	4.575001	1.798418
H	-2.742029	1.071555	-2.432184
H	-4.109961	1.797371	-1.604812
H	-3.064225	2.787595	-2.609940
H	-0.219973	-3.306484	-1.924807
H	0.195147	-3.387405	2.353970
H	-2.355269	-4.478798	-1.724281
H	-1.920447	-4.561630	2.531637
H	-3.858433	-5.877810	-0.340489
H	-3.667460	-5.933468	1.414824
H	-4.428236	-4.546007	0.652526

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	1.733776
Cl2	C21	1.731429
O3	C9	1.327012
O3	C14	1.414143
O4	C11	1.220204
O5	C19	1.211706
N6	N7	1.346344
N6	C9	1.330488
N6	C15	1.442979
N7	C10	1.309267
C8	C11	1.444643
C8	C10	1.426988
C8	C9	1.400061
C10	C13	1.488066
C11	C12	1.499413
C12	C16	1.390925
C12	C18	1.387013
C13	H30	1.090644
C13	H32	1.089447
C13	H31	1.089672
C14	H33	1.092960
C14	H34	1.089033
C14	C19	1.516716
C15	H35	1.085738
C15	H37	1.088617
C15	H36	1.089126
C16	C17	1.395997
C17	C23	1.496276
C17	C21	1.396633
C18	C22	1.381870
C18	H38	1.082280
C19	C20	1.477877
C20	C24	1.396338
C20	C25	1.395095
C21	C22	1.384054
C22	H39	1.081235
C23	H40	1.085503
C23	H42	1.090763
C23	H41	1.090708
C24	H43	1.082187
C24	C27	1.381461
C25	C28	1.384243
C25	H44	1.082187
C26	C29	1.496644
C26	C27	1.395661
C26	C28	1.393116
C27	H45	1.083378
C28	H46	1.083203
C29	H49	1.092588
C29	H48	1.089663
C29	H47	1.089625

Solvation input


CPCM Dielectric	-0.03270783Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09521537	Eh
Nuclear Repulsion	3148.49372015	Eh
Electronic Energy	-5254.58893552	Eh
One Electron Energy	-9149.54907418	Eh
Two Electron Energy	3894.96013866	Eh
Potential Energy	-4205.81392830	Eh
Kinetic Energy	2099.71871292	Eh
Virial Ratio	2.00303684
Dispersion correction	-0.029475540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.54536	-4.51668	-0.97133
y	-20.01619	18.80701	-1.20918
z	0.00214	0.57699	0.57913
μ [Debye]			4.20819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09521537	Eh
Final Single Point Energy	-2106.12469091
CPCM Dielectric	-0.03270783	Eh
Nuclear Repulsion	3148.49372015	Eh
Dispersion correction	-0.029475540	Eh

Report data

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