benzofenap_CONF154_octanol

Title:	benzofenap_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377382
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_CONF154_octanol
Cl	0.120714	1.463695	-2.413107
Cl	-4.295809	0.139060	0.381471
O	1.749211	-0.733902	-0.626892
O	1.402985	3.335801	0.897922
O	1.288872	-1.160644	2.525286
N	3.844201	0.153382	-1.144251
N	4.532427	1.305270	-1.068328
C	2.464259	1.597952	-0.232671
C	2.610802	0.280095	-0.648872
C	3.726059	2.185248	-0.524561
C	1.310926	2.256832	0.337381
C	-0.043175	1.614279	0.280000
C	4.172744	3.585157	-0.308873
C	1.995377	-1.760761	0.348664
C	4.475251	-1.028994	-1.678413
C	-0.683361	1.233808	-0.894195
C	-1.988491	0.731973	-0.924064
C	-0.746118	1.507468	1.475472
C	0.959426	-1.635746	1.458459
C	-0.411091	-2.121872	1.207157
C	-2.645797	0.659571	0.303570
C	-2.039377	1.028522	1.494271
C	-2.621763	0.321035	-2.215959
C	-1.306531	-2.203275	2.277779
C	-0.845187	-2.519426	-0.056903
C	-3.019530	-3.099594	0.828409
C	-2.583026	-2.692179	2.090799
C	-2.134672	-2.993401	-0.240386
C	-4.410757	-3.614964	0.637438
H	5.161863	3.731462	-0.740755
H	3.490949	4.300964	-0.768457
H	4.228159	3.828240	0.752570
H	1.933533	-2.724872	-0.156242
H	2.989940	-1.664513	0.787739
H	3.728748	-1.689249	-2.112944
H	5.165676	-0.726078	-2.461070
H	5.026466	-1.566225	-0.907142
H	-0.275666	1.804790	2.403476
H	-2.577909	0.953886	2.428605
H	-2.826454	1.187183	-2.848025
H	-1.966634	-0.343194	-2.779141
H	-3.561348	-0.201099	-2.061814
H	-0.992963	-1.898200	3.267740
H	-0.193483	-2.463345	-0.918910
H	-3.254927	-2.765828	2.937719
H	-2.452465	-3.295004	-1.231068
H	-4.524524	-4.132946	-0.313998
H	-4.694827	-4.302144	1.435048
H	-5.130737	-2.794081	0.653355

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	1.733920
Cl2	C21	1.731918
O3	C9	1.330794
O3	C14	1.437618
O4	C11	1.219367
O5	C19	1.213415
N6	C9	1.335189
N6	C15	1.442763
N6	N7	1.343974
N7	C10	1.311592
C8	C9	1.389764
C8	C11	1.445427
C8	C10	1.422060
C10	C13	1.485192
C11	C12	1.499919
C12	C16	1.390442
C12	C18	1.390932
C13	H32	1.090331
C13	H30	1.089166
C13	H31	1.090157
C14	H33	1.090076
C14	H34	1.091424
C14	C19	1.523308
C15	H36	1.086737
C15	H37	1.089639
C15	H35	1.087208
C16	C17	1.398605
C17	C23	1.496294
C17	C21	1.394410
C18	H38	1.082089
C18	C22	1.379225
C19	C20	1.475733
C20	C24	1.398095
C20	C25	1.394395
C21	C22	1.386232
C22	H39	1.081003
C23	H41	1.089756
C23	H40	1.091613
C23	H42	1.085912
C24	H43	1.082321
C24	C27	1.379648
C25	C28	1.386034
C25	H44	1.082090
C26	C27	1.396478
C26	C29	1.495857
C26	C28	1.391608
C27	H45	1.083581
C28	H46	1.083239
C29	H49	1.092004
C29	H47	1.089256
C29	H48	1.090456

Solvation input


CPCM Dielectric	-0.03748141Eh
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	-2106.08941395	Eh
Nuclear Repulsion	3282.05689863	Eh
Electronic Energy	-5388.14631259	Eh
One Electron Energy	-9415.61917727	Eh
Two Electron Energy	4027.47286468	Eh
Potential Energy	-4205.80632853	Eh
Kinetic Energy	2099.71691457	Eh
Virial Ratio	2.00303493
Dispersion correction	-0.035060218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24262	-6.20232	-0.95970
y	-16.16941	12.56213	-3.60728
z	0.31195	-1.60822	-1.29627
μ [Debye]			10.04375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08941395	Eh
Final Single Point Energy	-2106.12447417
CPCM Dielectric	-0.03748141	Eh
Nuclear Repulsion	3282.05689863	Eh
Dispersion correction	-0.035060218	Eh

Report data

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