Bifenazate_CONF78_octanol

Title:	Bifenazate_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344888
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_CONF78_octanol
O	2.177285	-2.456903	1.032686
O	2.265100	3.096204	-0.838142
O	2.367867	-1.162581	-0.810182
N	2.162483	1.025241	0.825143
N	2.229840	-0.264187	1.268500
C	-1.390985	1.228401	-0.241214
C	0.994680	1.426078	0.173442
C	-0.219721	0.795570	0.386856
C	-2.665752	0.523091	-0.001024
C	1.045136	2.537183	-0.687680
C	-1.321099	2.321628	-1.093688
C	-0.110882	2.970738	-1.314860
C	2.125619	-3.675271	0.255772
C	-3.864522	1.229109	0.118953
C	-2.704234	-0.868353	0.112526
C	2.568051	-4.783731	1.185310
C	0.723507	-3.891325	-0.278911
C	-5.061668	0.565630	0.343036
C	-3.900816	-1.532091	0.337730
C	-5.085796	-0.818068	0.454052
C	2.260398	-1.299619	0.388070
C	2.418759	4.138372	-1.779611
H	-0.265584	-0.042396	1.071389
H	-2.203225	2.667273	-1.617279
H	-0.087286	3.810928	-1.996142
H	2.832591	-3.596166	-0.573226
H	3.024413	1.347405	0.409375
H	-3.860002	2.310554	0.057180
H	-1.792157	-1.442892	0.003032
H	1.890102	-4.893829	2.033587
H	2.579959	-5.729837	0.643917
H	3.574964	-4.609675	1.566566
H	0.412213	-3.093430	-0.953191
H	-0.001569	-3.962258	0.534068
H	0.685727	-4.824934	-0.841659
H	2.083454	-0.425533	2.253405
H	-5.977990	1.134048	0.440743
H	-3.907293	-2.612020	0.414537
H	-6.020087	-1.335513	0.630733
H	1.829925	5.020456	-1.514075
H	2.147371	3.819186	-2.789594
H	3.472220	4.410033	-1.771553

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	C21	1.327307
O1	C13	1.445920
O2	C10	1.350354
O2	C22	1.412830
O3	C21	1.210841
N4	N5	1.365184
N4	H27	1.009741
N4	C7	1.396119
N5	H36	1.008712
N5	C21	1.359489
C6	C9	1.476545
C6	C11	1.388071
C6	C8	1.397739
C7	C10	1.406638
C7	C8	1.384867
C8	H23	1.082994
C9	C14	1.396390
C9	C15	1.396600
C10	C12	1.384811
C11	C12	1.391002
C11	H24	1.082481
C12	H25	1.081952
C13	C17	1.516075
C13	H26	1.092385
C13	C16	1.512769
C14	H28	1.083217
C14	C18	1.386930
C15	H29	1.083498
C15	C19	1.386749
C16	H32	1.090654
C16	H30	1.091472
C16	H31	1.090121
C17	H33	1.090043
C17	H35	1.090751
C17	H34	1.091651
C18	H37	1.082724
C18	C20	1.388354
C19	H38	1.082676
C19	C20	1.388358
C20	H39	1.082527
C22	H42	1.087954
C22	H40	1.093301
C22	H41	1.093433

Solvation input


CPCM Dielectric	-0.03085004Eh
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	-995.13994058	Eh
Nuclear Repulsion	1768.20765743	Eh
Electronic Energy	-2763.34759801	Eh
One Electron Energy	-4866.73468921	Eh
Two Electron Energy	2103.38709120	Eh
Potential Energy	-1985.92502332	Eh
Kinetic Energy	990.78508274	Eh
Virial Ratio	2.00439536
Dispersion correction	-0.018390220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48715	-0.24465	0.24250
y	-11.34240	11.22850	-0.11389
z	-1.73119	2.20901	0.47782
μ [Debye]			1.39241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13994058	Eh
Final Single Point Energy	-995.1583308
CPCM Dielectric	-0.03085004	Eh
Nuclear Repulsion	1768.20765743	Eh
Dispersion correction	-0.018390220	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License