Bifenazate_CONF283_octanol

Title:	Bifenazate_CONF283_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344921
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_CONF283_octanol
O	2.367020	-1.881397	0.507671
O	2.335796	2.955175	-0.397376
O	1.828357	-3.095823	-1.317320
N	2.144106	0.350200	-0.828334
N	2.031212	-0.859984	-1.446612
C	-1.412032	1.190795	-0.155396
C	0.980681	1.066747	-0.560033
C	-0.263429	0.461675	-0.480971
C	-2.725502	0.519546	-0.080264
C	1.087866	2.447383	-0.302620
C	-1.287074	2.551014	0.090819
C	-0.045660	3.174978	0.014275
C	2.334992	-3.040582	1.369435
C	-3.071661	-0.489642	-0.981575
C	-3.658098	0.882346	0.893822
C	3.285586	-2.747743	2.509699
C	0.914964	-3.282456	1.840659
C	-4.309029	-1.112478	-0.912894
C	-4.896241	0.261327	0.961492
C	-5.228372	-0.738871	0.057776
C	2.055195	-2.037472	-0.768373
C	2.519468	4.341135	-0.194496
H	-0.348354	-0.603456	-0.655881
H	-2.158668	3.150420	0.320180
H	0.015037	4.239244	0.199320
H	2.696163	-3.909365	0.815106
H	2.930402	0.889076	-1.156493
H	-2.376075	-0.779728	-1.759600
H	-3.407170	1.645260	1.620507
H	2.968311	-1.877996	3.087757
H	3.318159	-3.602812	3.185049
H	4.300279	-2.572940	2.149891
H	0.889451	-4.145037	2.507548
H	0.238722	-3.491490	1.011045
H	0.530262	-2.421726	2.390810
H	1.675162	-0.895052	-2.394903
H	-4.557806	-1.887463	-1.626828
H	-5.600728	0.555028	1.729365
H	-6.194153	-1.224892	0.110834
H	3.582508	4.534317	-0.322296
H	2.228022	4.649438	0.813057
H	1.965528	4.938398	-0.923791

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	1.444774
O1	C21	1.322831
O2	C22	1.412721
O2	C10	1.350615
O3	C21	1.213633
N4	N5	1.363656
N4	H27	1.008135
N4	C7	1.392474
N5	C21	1.359066
N5	H36	1.013537
C6	C11	1.387960
C6	C9	1.476964
C6	C8	1.398894
C7	C10	1.408512
C7	C8	1.385703
C8	H23	1.082733
C9	C15	1.396497
C9	C14	1.396656
C10	C12	1.383726
C11	C12	1.391510
C11	H24	1.082391
C12	H25	1.081937
C13	C17	1.515597
C13	C16	1.513138
C13	H26	1.092021
C14	H28	1.083196
C14	C18	1.386983
C15	C19	1.386810
C15	H29	1.083085
C16	H31	1.090092
C16	H30	1.091455
C16	H32	1.090697
C17	H35	1.091567
C17	H33	1.090614
C17	H34	1.090531
C18	C20	1.388155
C18	H37	1.082679
C19	H38	1.082678
C19	C20	1.388312
C20	H39	1.082481
C22	H40	1.087983
C22	H41	1.093231
C22	H42	1.093364

Solvation input


CPCM Dielectric	-0.03150536Eh
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	-995.13876324	Eh
Nuclear Repulsion	1763.39563668	Eh
Electronic Energy	-2758.53439991	Eh
One Electron Energy	-4856.73421864	Eh
Two Electron Energy	2098.19981872	Eh
Potential Energy	-1985.91926720	Eh
Kinetic Energy	990.78050396	Eh
Virial Ratio	2.00439881
Dispersion correction	-0.017869464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.59028	-2.16157	0.42871
y	-2.61244	4.37199	1.75955
z	10.40496	-9.94725	0.45771
μ [Debye]			4.74800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13876324	Eh
Final Single Point Energy	-995.1566327
CPCM Dielectric	-0.03150536	Eh
Nuclear Repulsion	1763.39563668	Eh
Dispersion correction	-0.017869464	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License