benzofenap_CONF299_octanol

Title:	benzofenap_CONF299_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377343
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_CONF299_octanol
Cl	-1.435671	0.584287	-2.354727
Cl	-3.461222	2.929712	2.073188
O	1.700930	0.175896	1.182777
O	1.153505	2.271857	-2.685214
O	1.880443	-2.472893	1.549658
N	3.848438	0.306630	0.361879
N	4.559510	0.789596	-0.674844
C	2.375515	1.250330	-0.972217
C	2.546236	0.556035	0.229797
C	3.697505	1.333252	-1.496789
C	1.192041	1.859944	-1.540704
C	0.009243	2.067014	-0.641378
C	4.154176	1.946555	-2.770188
C	0.583791	-0.615845	0.822316
C	4.529734	-0.271839	1.496541
C	-1.260199	1.579290	-0.943986
C	-2.367206	1.799862	-0.123355
C	0.179030	2.818588	0.511953
C	0.816704	-2.083034	1.123688
C	-0.305410	-3.008301	0.845232
C	-2.138811	2.583453	1.011318
C	-0.895197	3.092989	1.336952
C	-3.727484	1.239319	-0.394965
C	-0.122231	-4.374311	1.060484
C	-1.539229	-2.568033	0.359530
C	-2.371950	-4.837928	0.305939
C	-1.139942	-5.271855	0.792751
C	-2.552745	-3.471161	0.095554
C	-3.480803	-5.803589	0.025865
H	3.870590	2.997302	-2.838007
H	5.239123	1.882511	-2.843507
H	3.724916	1.440093	-3.634788
H	-0.275937	-0.245016	1.384093
H	0.349673	-0.531555	-0.241090
H	4.684612	0.473628	2.276295
H	3.958420	-1.100868	1.901621
H	5.494882	-0.638280	1.159846
H	1.157391	3.207568	0.763652
H	-0.761262	3.693317	2.226037
H	-3.748857	0.607936	-1.277394
H	-4.073241	0.638377	0.446997
H	-4.456480	2.037226	-0.543239
H	0.824296	-4.741920	1.434898
H	-1.732283	-1.518291	0.178101
H	-0.973863	-6.328840	0.961939
H	-3.500224	-3.107607	-0.283906
H	-4.286544	-5.692877	0.754624
H	-3.917583	-5.633047	-0.958880
H	-3.137238	-6.836205	0.068812

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	1.735227
Cl2	C21	1.730963
O3	C9	1.329368
O3	C14	1.415904
O4	C11	1.216988
O5	C19	1.210364
N6	N7	1.346727
N6	C9	1.332433
N6	C15	1.444385
N7	C10	1.309278
C8	C11	1.447556
C8	C10	1.424679
C8	C9	1.398581
C10	C13	1.485340
C11	C12	1.500225
C12	C18	1.387034
C12	C16	1.393172
C13	H30	1.090454
C13	H31	1.089306
C13	H32	1.090092
C14	H34	1.092130
C14	C19	1.515822
C14	H33	1.091897
C15	H36	1.085255
C15	H35	1.089828
C15	H37	1.085888
C16	C17	1.395547
C17	C21	1.397735
C17	C23	1.496107
C18	H38	1.082519
C18	C22	1.381985
C19	C20	1.480809
C20	C24	1.394945
C20	C25	1.397158
C21	C22	1.382838
C22	H39	1.081113
C23	H42	1.090906
C23	H40	1.085257
C23	H41	1.090678
C24	H43	1.082236
C24	C27	1.383113
C25	H44	1.082656
C25	C28	1.382945
C26	C27	1.393959
C26	C28	1.394633
C26	C29	1.496829
C27	H45	1.083247
C28	H46	1.083456
C29	H49	1.089118
C29	H48	1.090681
C29	H47	1.092046

Solvation input


CPCM Dielectric	-0.03524233Eh
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	-2106.09500464	Eh
Nuclear Repulsion	3111.88601812	Eh
Electronic Energy	-5217.98102276	Eh
One Electron Energy	-9073.90001989	Eh
Two Electron Energy	3855.91899713	Eh
Potential Energy	-4205.79735654	Eh
Kinetic Energy	2099.70235190	Eh
Virial Ratio	2.00304455
Dispersion correction	-0.029102790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35615	-7.43807	-2.08192
y	-22.82293	21.52317	-1.29976
z	1.21923	0.40366	1.62289
μ [Debye]			7.47891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09500464	Eh
Final Single Point Energy	-2106.12410743
CPCM Dielectric	-0.03524233	Eh
Nuclear Repulsion	3111.88601812	Eh
Dispersion correction	-0.029102790	Eh

Report data

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