Bifenazate_CONF279_octanol

Title:	Bifenazate_CONF279_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344923
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF279_octanol
O	2.255958	-1.924432	0.318693
O	2.366980	3.042296	-0.262489
O	1.866965	-2.927225	-1.664328
N	2.209618	0.442684	-0.787059
N	2.114496	-0.694493	-1.536132
C	-1.346736	1.204656	-0.033753
C	1.041168	1.137285	-0.481418
C	-0.192686	0.510877	-0.410048
C	-2.640846	0.498114	0.052257
C	1.130104	2.507878	-0.169485
C	-1.240212	2.555471	0.267399
C	-0.010802	3.202536	0.195012
C	2.068790	-3.156255	1.049917
C	-3.544113	0.786484	1.077374
C	-2.990550	-0.481337	-0.880027
C	2.844767	-3.003803	2.339348
C	0.589676	-3.389472	1.286422
C	-4.756188	0.118626	1.167327
C	-4.202179	-1.150073	-0.789821
C	-5.091025	-0.853439	0.234492
C	2.060480	-1.937067	-0.989175
C	2.529230	4.422000	-0.004807
H	-0.267617	-0.546975	-0.626815
H	-2.116808	3.128829	0.540243
H	0.035560	4.259397	0.421933
H	2.489448	-3.982494	0.472532
H	3.009302	1.006522	-1.031585
H	-3.288458	1.524909	1.827363
H	-2.317831	-0.712359	-1.696983
H	3.904283	-2.826611	2.150929
H	2.458721	-2.184302	2.948055
H	2.761652	-3.920646	2.923004
H	0.038480	-3.516659	0.354317
H	0.144600	-2.561350	1.841214
H	0.450164	-4.298594	1.872371
H	1.835285	-0.618392	-2.507413
H	-5.437440	0.352805	1.975520
H	-4.454305	-1.901907	-1.526954
H	-6.035689	-1.377049	0.306218
H	1.947513	5.038702	-0.695450
H	3.585143	4.641396	-0.147972
H	2.254856	4.681207	1.021316

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.444683
O1	C21	1.322456
O2	C22	1.412908
O2	C10	1.350598
O3	C21	1.213957
N4	H27	1.008564
N4	C7	1.393256
N4	N5	1.365038
N5	H36	1.013478
N5	C21	1.358702
C6	C11	1.388071
C6	C9	1.476929
C6	C8	1.398127
C7	C10	1.408452
C7	C8	1.385596
C8	H23	1.082429
C9	C14	1.396393
C9	C15	1.396700
C10	C12	1.384585
C11	C12	1.391180
C11	H24	1.082406
C12	H25	1.081942
C13	C17	1.515950
C13	C16	1.512618
C13	H26	1.092244
C14	C18	1.386813
C14	H28	1.083104
C15	H29	1.083208
C15	C19	1.386863
C16	H30	1.090630
C16	H31	1.091393
C16	H32	1.090029
C17	H34	1.091638
C17	H35	1.090552
C17	H33	1.090327
C18	H37	1.082645
C18	C20	1.388239
C19	C20	1.388256
C19	H38	1.082676
C20	H39	1.082452
C22	H41	1.087926
C22	H42	1.093342
C22	H40	1.093482

Solvation input


CPCM Dielectric	-0.03138624Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13833668	Eh
Nuclear Repulsion	1772.75467842	Eh
Electronic Energy	-2767.89301510	Eh
One Electron Energy	-4875.44679304	Eh
Two Electron Energy	2107.55377794	Eh
Potential Energy	-1985.91734699	Eh
Kinetic Energy	990.77901031	Eh
Virial Ratio	2.00439990
Dispersion correction	-0.018326477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03999	-0.71073	0.32926
y	-3.56731	5.29198	1.72467
z	9.79038	-9.17687	0.61351
μ [Debye]			4.72752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13833668	Eh
Final Single Point Energy	-995.15666316
CPCM Dielectric	-0.03138624	Eh
Nuclear Repulsion	1772.75467842	Eh
Dispersion correction	-0.018326477	Eh

Report data

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