benzofenap_CONF221_octanol

Title:	benzofenap_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377368
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_CONF221_octanol
Cl	0.591943	2.859592	-1.991561
Cl	-4.301850	0.564796	-1.973353
O	1.709070	-0.390939	-1.383170
O	0.699581	2.487148	1.920527
O	2.070253	-1.957456	0.817866
N	3.724077	0.323965	-0.614782
N	4.317513	1.167425	0.250828
C	2.075636	1.319758	0.441050
C	2.396203	0.373228	-0.537733
C	3.350367	1.760039	0.903757
C	0.805559	1.831123	0.897354
C	-0.442282	1.545442	0.121554
C	3.664103	2.768581	1.948914
C	0.667431	-1.251104	-0.957178
C	4.507726	-0.542226	-1.461461
C	-0.644582	1.945675	-1.193081
C	-1.822579	1.679373	-1.898558
C	-1.475548	0.889756	0.781894
C	0.947992	-1.940129	0.362702
C	-0.198102	-2.550310	1.067800
C	-2.805596	0.976115	-1.200795
C	-2.649918	0.590190	0.122248
C	-1.985348	2.142933	-3.311492
C	-1.418512	-2.788908	0.438329
C	-0.064357	-2.872388	2.420281
C	-2.359496	-3.629211	2.501064
C	-2.478803	-3.331699	1.145753
C	-1.132557	-3.392966	3.124224
C	-3.517324	-4.164766	3.284348
H	3.192153	3.729022	1.739918
H	3.322638	2.448948	2.933516
H	4.741226	2.923545	1.998079
H	-0.283506	-0.722435	-0.928307
H	0.580844	-2.015877	-1.734469
H	5.550801	-0.417692	-1.187288
H	4.227056	-1.583939	-1.313844
H	4.387517	-0.283854	-2.512612
H	-1.349279	0.581996	1.811656
H	-3.438503	0.056720	0.634639
H	-1.938298	3.230975	-3.372966
H	-1.192719	1.747851	-3.947739
H	-2.933608	1.832182	-3.739303
H	-1.559897	-2.565228	-0.611566
H	0.872968	-2.694286	2.931505
H	-3.416216	-3.516905	0.635794
H	-1.015741	-3.617152	4.177928
H	-3.904188	-3.406809	3.969017
H	-4.336679	-4.472318	2.636164
H	-3.224558	-5.021808	3.892128

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	1.732573
Cl2	C21	1.733437
O3	C14	1.416462
O3	C9	1.330739
O4	C11	1.220034
O5	C19	1.211175
N6	N7	1.346429
N6	C9	1.331019
N6	C15	1.442657
N7	C10	1.308770
C8	C10	1.425792
C8	C9	1.398820
C8	C11	1.443192
C10	C13	1.485914
C11	C12	1.496859
C12	C16	1.389020
C12	C18	1.390544
C13	H31	1.090048
C13	H32	1.089323
C13	H30	1.090350
C14	H33	1.088396
C14	C19	1.515108
C14	H34	1.093872
C15	H37	1.089094
C15	H35	1.085673
C15	H36	1.088913
C16	C17	1.398675
C17	C21	1.395624
C17	C23	1.495916
C18	H38	1.082160
C18	C22	1.379861
C19	C20	1.477503
C20	C25	1.396720
C20	C24	1.393759
C21	C22	1.386945
C22	H39	1.081204
C23	H40	1.090792
C23	H42	1.085719
C23	H41	1.090486
C24	H43	1.082729
C24	C27	1.385384
C25	H44	1.082427
C25	C28	1.381155
C26	C27	1.392701
C26	C28	1.396252
C26	C29	1.496970
C27	H45	1.083099
C28	H46	1.083604
C29	H48	1.089070
C29	H49	1.090701
C29	H47	1.092215

Solvation input


CPCM Dielectric	-0.03680708Eh
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	-2106.09138223	Eh
Nuclear Repulsion	3196.84592240	Eh
Electronic Energy	-5302.93730463	Eh
One Electron Energy	-9244.62387092	Eh
Two Electron Energy	3941.68656630	Eh
Potential Energy	-4205.80364893	Eh
Kinetic Energy	2099.71226670	Eh
Virial Ratio	2.00303809
Dispersion correction	-0.031350177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.62682	-5.95635	-2.32953
y	-18.50609	15.91268	-2.59341
z	13.14833	-14.45893	-1.31059
μ [Debye]			9.46632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09138223	Eh
Final Single Point Energy	-2106.1227324
CPCM Dielectric	-0.03680708	Eh
Nuclear Repulsion	3196.8459224	Eh
Dispersion correction	-0.031350177	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License