Bifenazate_CONF269_octanol

Title:	Bifenazate_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344928
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_CONF269_octanol
O	2.119862	-1.835040	0.549188
O	2.311801	2.974394	-0.289900
O	1.801853	-3.055658	-1.322450
N	2.133338	0.384705	-0.803018
N	2.048313	-0.821368	-1.432936
C	-1.435926	1.199445	-0.177728
C	0.964704	1.089725	-0.535830
C	-0.279789	0.482281	-0.502359
C	-2.742216	0.512470	-0.128084
C	1.062856	2.463169	-0.238088
C	-1.321229	2.553062	0.104982
C	-0.079262	3.180476	0.071361
C	2.037315	-2.993203	1.408191
C	-3.900982	1.137422	-0.592826
C	-2.850174	-0.781615	0.386571
C	3.383732	-3.683350	1.484572
C	1.566667	-2.479254	2.751585
C	-5.126752	0.490217	-0.545617
C	-4.075372	-1.429628	0.432438
C	-5.219879	-0.796944	-0.033522
C	1.978298	-1.997641	-0.754819
C	2.488349	4.355023	-0.048756
H	-0.369238	-0.565932	-0.757347
H	-2.192817	3.133736	0.378334
H	-0.021748	4.235636	0.303556
H	1.290433	-3.681485	1.005803
H	2.933708	0.927118	-1.089428
H	-3.842355	2.132510	-1.016691
H	-1.971285	-1.281755	0.775629
H	4.149264	-3.014039	1.881157
H	3.315569	-4.544488	2.150476
H	3.712534	-4.048397	0.511537
H	1.457888	-3.313748	3.444541
H	0.596707	-1.986239	2.672157
H	2.278183	-1.774847	3.186080
H	1.771926	-0.847750	-2.407731
H	-6.010687	0.990537	-0.920443
H	-4.136361	-2.429715	0.842748
H	-6.176086	-1.302990	0.002160
H	3.552592	4.553841	-0.156109
H	2.181278	4.635858	0.962304
H	1.943122	4.969644	-0.770249

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	1.444314
O1	C21	1.321709
O2	C22	1.412606
O2	C10	1.350518
O3	C21	1.213564
N4	H27	1.008382
N4	N5	1.363319
N4	C7	1.390737
N5	H36	1.013564
N5	C21	1.359545
C6	C9	1.476751
C6	C11	1.387573
C6	C8	1.398700
C7	C10	1.408770
C7	C8	1.385233
C8	H23	1.082483
C9	C14	1.396169
C9	C15	1.396847
C10	C12	1.383735
C11	C12	1.391855
C11	H24	1.082391
C12	H25	1.081936
C13	H26	1.092466
C13	C16	1.514918
C13	C17	1.513394
C14	H28	1.083189
C14	C18	1.386945
C15	H29	1.083491
C15	C19	1.386771
C16	H31	1.090703
C16	H30	1.091465
C16	H32	1.090031
C17	H35	1.091435
C17	H33	1.090138
C17	H34	1.090961
C18	C20	1.388415
C18	H37	1.082661
C19	H38	1.082704
C19	C20	1.388274
C20	H39	1.082445
C22	H42	1.093427
C22	H40	1.087964
C22	H41	1.093345

Solvation input


CPCM Dielectric	-0.03166347Eh
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	-995.13839771	Eh
Nuclear Repulsion	1765.82523423	Eh
Electronic Energy	-2760.96363194	Eh
One Electron Energy	-4861.55820193	Eh
Two Electron Energy	2100.59456999	Eh
Potential Energy	-1985.92341645	Eh
Kinetic Energy	990.78501874	Eh
Virial Ratio	2.00439387
Dispersion correction	-0.018047717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.29845	-3.84938	0.44908
y	-3.02225	4.75997	1.73772
z	10.30448	-9.79981	0.50466
μ [Debye]			4.73895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13839771	Eh
Final Single Point Energy	-995.15644543
CPCM Dielectric	-0.03166347	Eh
Nuclear Repulsion	1765.82523423	Eh
Dispersion correction	-0.018047717	Eh

Report data

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