benzofenap_CONF279_octanol

Title:	benzofenap_CONF279_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377352
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_CONF279_octanol
Cl	0.792423	2.713121	-2.174744
Cl	-4.409162	1.356265	-1.657733
O	1.211513	-0.441054	-1.168404
O	1.068832	2.871155	1.809952
O	1.922136	-2.478984	0.455538
N	3.421062	0.011512	-0.771909
N	4.240164	0.826466	-0.083136
C	2.093937	1.321224	0.389903
C	2.138632	0.260380	-0.518130
C	3.468736	1.604291	0.634450
C	0.978260	2.113835	0.859064
C	-0.345664	1.995927	0.166499
C	4.060605	2.633707	1.527624
C	0.200843	-1.111639	-0.439171
C	3.955352	-0.953990	-1.702369
C	-0.534793	2.177776	-1.198528
C	-1.772034	1.998736	-1.826168
C	-1.453118	1.693750	0.952621
C	0.734167	-2.248187	0.405997
C	-0.252686	-3.041712	1.172363
C	-2.832999	1.636707	-0.995335
C	-2.691731	1.500026	0.377419
C	-1.914436	2.205450	-3.301343
C	-1.616457	-2.738460	1.179292
C	0.193071	-4.132923	1.918475
C	-2.058449	-4.593329	2.667219
C	-2.500889	-3.504300	1.916849
C	-0.697611	-4.895816	2.650930
C	-3.021408	-5.397999	3.482533
H	3.812037	2.448896	2.573015
H	5.145431	2.627142	1.431702
H	3.704938	3.635215	1.284170
H	-0.359142	-0.428650	0.201666
H	-0.498372	-1.495853	-1.184070
H	3.611197	-1.957477	-1.466935
H	3.671867	-0.709144	-2.724963
H	5.037471	-0.924241	-1.623480
H	-1.334876	1.569547	2.021355
H	-3.541921	1.238940	0.992405
H	-1.712391	3.243222	-3.570849
H	-1.210067	1.584074	-3.854806
H	-2.911792	1.965018	-3.656370
H	-2.009575	-1.901908	0.615111
H	1.244160	-4.390946	1.924765
H	-3.554322	-3.250882	1.910509
H	-0.330993	-5.741712	3.219865
H	-3.917221	-5.648128	2.913028
H	-2.573846	-6.326239	3.835061
H	-3.348981	-4.836316	4.360164

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	1.732367
Cl2	C21	1.732544
O3	C14	1.415245
O3	C9	1.332072
O4	C11	1.218985
O5	C19	1.211194
N6	C9	1.330776
N6	N7	1.345171
N6	C15	1.443404
N7	C10	1.309596
C8	C11	1.446748
C8	C9	1.397108
C8	C10	1.424782
C10	C13	1.485855
C11	C12	1.498774
C12	C18	1.391313
C12	C16	1.390014
C13	H30	1.090313
C13	H31	1.089078
C13	H32	1.090315
C14	C19	1.513435
C14	H33	1.091205
C14	H34	1.091511
C15	H36	1.089042
C15	H37	1.085399
C15	H35	1.086673
C16	C17	1.398840
C17	C23	1.496379
C17	C21	1.395348
C18	H38	1.082405
C18	C22	1.379329
C19	C20	1.480161
C20	C25	1.395035
C20	C24	1.397097
C21	C22	1.386756
C22	H39	1.081294
C23	H42	1.085620
C23	H40	1.091067
C23	H41	1.090213
C24	H43	1.082895
C24	C27	1.383012
C25	H44	1.082314
C25	C28	1.382682
C26	C28	1.394146
C26	C29	1.496503
C26	C27	1.394558
C27	H45	1.083504
C28	H46	1.083345
C29	H48	1.089136
C29	H49	1.092258
C29	H47	1.090588

Solvation input


CPCM Dielectric	-0.03573803Eh
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	-2106.09412368	Eh
Nuclear Repulsion	3127.94809049	Eh
Electronic Energy	-5234.04221417	Eh
One Electron Energy	-9106.57819264	Eh
Two Electron Energy	3872.53597847	Eh
Potential Energy	-4205.80701526	Eh
Kinetic Energy	2099.71289159	Eh
Virial Ratio	2.00303910
Dispersion correction	-0.028885469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.99490	-6.75693	-2.76203
y	-23.48687	21.11084	-2.37603
z	13.67824	-14.26017	-0.58192
μ [Debye]			9.37814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09412368	Eh
Final Single Point Energy	-2106.12300915
CPCM Dielectric	-0.03573803	Eh
Nuclear Repulsion	3127.94809049	Eh
Dispersion correction	-0.028885469	Eh

Report data

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