benzofenap_CONF92_octanol

Title:	benzofenap_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377313
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_CONF92_octanol
Cl	0.383694	2.776344	-2.802055
Cl	-3.749355	5.246355	-0.324119
O	2.287852	-1.617176	-0.880616
O	-0.492227	-0.366056	-1.508227
O	2.184622	-2.562037	1.630107
N	3.325613	0.067573	0.254749
N	3.137844	1.307940	0.743392
C	1.236781	0.570865	-0.216231
C	2.226412	-0.421329	-0.308545
C	1.895745	1.627948	0.483554
C	-0.055230	0.564716	-0.850419
C	-0.930793	1.776494	-0.700845
C	1.383387	2.950088	0.935495
C	1.317173	-2.602902	-0.577159
C	4.613708	-0.575829	0.356990
C	-0.851009	2.844523	-1.583900
C	-1.699460	3.950114	-1.512571
C	-1.897069	1.792565	0.291492
C	1.400313	-3.070465	0.858717
C	0.479759	-4.150921	1.275588
C	-2.649804	3.917767	-0.489823
C	-2.758898	2.867841	0.404916
C	-1.629553	5.111611	-2.452262
C	-0.429037	-4.737511	0.393159
C	0.514431	-4.598429	2.596503
C	-1.246744	-6.191555	2.143134
C	-1.277708	-5.741402	0.824188
C	-0.337461	-5.601339	3.020580
C	-2.151456	-7.294555	2.595268
H	1.162866	3.615624	0.100760
H	0.474395	2.854831	1.528246
H	2.139082	3.436059	1.551718
H	0.308277	-2.249662	-0.797733
H	1.527052	-3.434126	-1.252859
H	5.242106	0.039766	0.993009
H	4.518785	-1.562938	0.802204
H	5.084754	-0.666850	-0.620814
H	-1.972116	0.967321	0.988021
H	-3.510671	2.884301	1.182002
H	-2.573766	5.240268	-2.982905
H	-1.434833	6.038709	-1.911486
H	-0.848499	4.997448	-3.197532
H	-0.492063	-4.417743	-0.639046
H	1.207657	-4.157418	3.300943
H	-1.977944	-6.180638	0.123884
H	-0.298799	-5.930955	4.051778
H	-3.145083	-7.203295	2.156332
H	-1.755234	-8.266507	2.292379
H	-2.257644	-7.309813	3.679300

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	1.735811
Cl2	C21	1.732517
O3	C9	1.327061
O3	C14	1.416319
O4	C11	1.220661
O5	C19	1.211892
N6	C9	1.328370
N6	N7	1.346306
N6	C15	1.443471
N7	C10	1.308713
C8	C9	1.404400
C8	C10	1.428761
C8	C11	1.439279
C10	C13	1.488226
C11	C12	1.502461
C12	C18	1.385164
C12	C16	1.388106
C13	H32	1.089483
C13	H31	1.089355
C13	H30	1.090115
C14	H33	1.091468
C14	H34	1.091583
C14	C19	1.512371
C15	H36	1.087019
C15	H37	1.089160
C15	H35	1.085524
C16	C17	1.395453
C17	C21	1.396500
C17	C23	1.495654
C18	C22	1.382690
C18	H38	1.082503
C19	C20	1.479387
C20	C25	1.395092
C20	C24	1.395951
C21	C22	1.383764
C22	H39	1.081340
C23	H41	1.090809
C23	H40	1.090721
C23	H42	1.085590
C24	H43	1.082438
C24	C27	1.383411
C25	H44	1.082261
C25	C28	1.382530
C26	C29	1.496509
C26	C28	1.394655
C26	C27	1.393992
C27	H45	1.083367
C28	H46	1.083287
C29	H48	1.092440
C29	H47	1.090086
C29	H49	1.089327

Solvation input


CPCM Dielectric	-0.03206928Eh
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	-2106.09653137	Eh
Nuclear Repulsion	2991.29537918	Eh
Electronic Energy	-5097.39191055	Eh
One Electron Energy	-8834.67403800	Eh
Two Electron Energy	3737.28212745	Eh
Potential Energy	-4205.81292635	Eh
Kinetic Energy	2099.71639498	Eh
Virial Ratio	2.00303857
Dispersion correction	-0.026525313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.84478	-6.63764	-0.79285
y	-31.00968	29.17783	-1.83185
z	15.12172	-14.51962	0.60210
μ [Debye]			5.29940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09653137	Eh
Final Single Point Energy	-2106.12305668
CPCM Dielectric	-0.03206928	Eh
Nuclear Repulsion	2991.29537918	Eh
Dispersion correction	-0.026525313	Eh

Report data

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