benzofenap_CONF108_octanol

Title:	benzofenap_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377391
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_CONF108_octanol
Cl	0.387879	2.763042	-2.775198
Cl	-3.558453	5.575188	-0.356734
O	2.042749	-1.635961	-0.865865
O	-0.714487	-0.319081	-1.360795
O	2.174532	-2.714431	1.595969
N	3.180243	0.003605	0.255082
N	3.052503	1.254051	0.736287
C	1.100565	0.583941	-0.166166
C	2.048842	-0.445786	-0.278703
C	1.817183	1.620480	0.505651
C	-0.207655	0.618007	-0.765282
C	-1.005021	1.886083	-0.660539
C	1.367979	2.965642	0.957164
C	1.074867	-2.605355	-0.504541
C	4.465710	-0.651373	0.282542
C	-0.838514	2.925567	-1.560532
C	-1.596363	4.098895	-1.527784
C	-1.985875	1.998668	0.313397
C	1.319628	-3.178950	0.873558
C	0.470646	-4.316722	1.292847
C	-2.556854	4.168727	-0.518259
C	-2.758910	3.140680	0.390646
C	-1.355148	5.186197	-2.526582
C	-0.593531	-4.775714	0.516146
C	0.749156	-4.966009	2.497163
C	-1.076531	-6.509158	2.131163
C	-1.354793	-5.854184	0.933541
C	-0.010690	-6.046003	2.903965
C	-1.912942	-7.661463	2.592672
H	1.189072	3.641802	0.120739
H	0.450215	2.916718	1.541645
H	2.142220	3.413191	1.579374
H	0.061843	-2.202878	-0.564601
H	1.157479	-3.392464	-1.255899
H	5.042557	-0.231374	1.101074
H	4.349432	-1.718134	0.444301
H	5.003377	-0.488485	-0.651175
H	-2.139368	1.197269	1.024606
H	-3.517987	3.230342	1.155478
H	-1.472483	4.814530	-3.545111
H	-2.039231	6.019960	-2.401391
H	-0.340238	5.577053	-2.439972
H	-0.846778	-4.300776	-0.422969
H	1.572801	-4.633222	3.115343
H	-2.175992	-6.194354	0.314410
H	0.228813	-6.542717	3.836633
H	-2.384098	-8.177670	1.756902
H	-1.322737	-8.386395	3.152980
H	-2.711677	-7.317047	3.253759

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	1.733744
Cl2	C21	1.734192
O3	C14	1.416713
O3	C9	1.327145
O4	C11	1.220512
O5	C19	1.211824
N6	C9	1.329266
N6	N7	1.345916
N6	C15	1.442975
N7	C10	1.308999
C8	C10	1.428038
C8	C9	1.404362
C8	C11	1.439285
C10	C13	1.488324
C11	C12	1.501593
C12	C18	1.386831
C12	C16	1.385005
C13	H32	1.089447
C13	H31	1.089175
C13	H30	1.090324
C14	C19	1.512639
C14	H33	1.091702
C14	H34	1.091286
C15	H37	1.089700
C15	H36	1.085203
C15	H35	1.085885
C16	C17	1.397178
C17	C21	1.395192
C17	C23	1.495997
C18	C22	1.381210
C18	H38	1.082413
C19	C20	1.480236
C20	C25	1.396252
C20	C24	1.395138
C21	C22	1.387017
C22	H39	1.081298
C23	H42	1.091014
C23	H41	1.085727
C23	H40	1.090553
C24	C27	1.384498
C24	H43	1.082422
C25	C28	1.381753
C25	H44	1.082259
C26	C28	1.395619
C26	C29	1.496790
C26	C27	1.393097
C27	H45	1.083239
C28	H46	1.083493
C29	H48	1.089869
C29	H49	1.092536
C29	H47	1.089481

Solvation input


CPCM Dielectric	-0.03203451Eh
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	-2106.09661401	Eh
Nuclear Repulsion	2978.10823160	Eh
Electronic Energy	-5084.20484561	Eh
One Electron Energy	-8808.18481153	Eh
Two Electron Energy	3723.97996592	Eh
Potential Energy	-4205.80662948	Eh
Kinetic Energy	2099.71001547	Eh
Virial Ratio	2.00304166
Dispersion correction	-0.026440120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.48320	-7.22914	-0.74594
y	-32.67867	30.87801	-1.80066
z	14.76961	-14.20424	0.56537
μ [Debye]			5.15831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09661401	Eh
Final Single Point Energy	-2106.12305413
CPCM Dielectric	-0.03203451	Eh
Nuclear Repulsion	2978.1082316	Eh
Dispersion correction	-0.026440120	Eh

Report data

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