Bifenazate_CONF97_octanol

Title:	Bifenazate_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344884
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_CONF97_octanol
O	2.264106	-2.475012	1.063995
O	2.239927	3.060037	-0.817418
O	2.391229	-1.171766	-0.778717
N	2.090992	1.005599	0.856414
N	2.155489	-0.284729	1.295201
C	-1.445083	1.236477	-0.264083
C	0.936547	1.407748	0.182417
C	-0.287095	0.789177	0.379092
C	-2.735081	0.554754	-0.037010
C	1.011203	2.515363	-0.681656
C	-1.351263	2.328255	-1.116503
C	-0.130944	2.962007	-1.324390
C	2.331640	-3.693064	0.288578
C	-3.920887	1.285317	0.066588
C	-2.803061	-0.835250	0.078822
C	2.844980	-4.762020	1.227988
C	0.965821	-4.025903	-0.277928
C	-5.134140	0.647354	0.277013
C	-4.016118	-1.473532	0.290236
C	-5.187669	-0.735293	0.390557
C	2.275842	-1.314403	0.418185
C	2.416613	4.100782	-1.756351
H	-0.349177	-0.047526	1.063918
H	-2.223047	2.684469	-1.650250
H	-0.088833	3.800690	-2.006570
H	3.047753	-3.554656	-0.524586
H	2.959007	1.333879	0.458638
H	-3.893181	2.366285	0.002587
H	-1.901501	-1.428356	-0.018336
H	2.951427	-5.701288	0.685338
H	3.823633	-4.503834	1.634146
H	2.158621	-4.932980	2.058921
H	0.595878	-3.247015	-0.945099
H	0.234076	-4.174837	0.518241
H	1.024031	-4.948972	-0.855885
H	2.048037	-0.449338	2.283531
H	-6.039821	1.234632	0.361667
H	-4.046371	-2.552858	0.369359
H	-6.134452	-1.233242	0.556502
H	2.154656	3.784607	-2.769790
H	3.472765	4.361083	-1.734986
H	1.833904	4.989075	-1.498098

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	1.445504
O1	C21	1.328240
O2	C10	1.350875
O2	C22	1.412786
O3	C21	1.210881
N4	N5	1.364419
N4	H27	1.009675
N4	C7	1.395972
N5	H36	1.007690
N5	C21	1.357892
C6	C11	1.388309
C6	C8	1.398101
C6	C9	1.476619
C7	C8	1.385139
C7	C10	1.406772
C8	H23	1.083011
C9	C15	1.396478
C9	C14	1.396635
C10	C12	1.384593
C11	C12	1.390697
C11	H24	1.082489
C12	H25	1.081911
C13	C17	1.515643
C13	H26	1.092342
C13	C16	1.512837
C14	C18	1.386816
C14	H28	1.083215
C15	C19	1.386942
C15	H29	1.083524
C16	H30	1.089965
C16	H31	1.090590
C16	H32	1.091222
C17	H35	1.090632
C17	H33	1.090248
C17	H34	1.091566
C18	H37	1.082737
C18	C20	1.388334
C19	H38	1.082645
C19	C20	1.388378
C20	H39	1.082538
C22	H41	1.087966
C22	H42	1.093302
C22	H40	1.093456

Solvation input


CPCM Dielectric	-0.03082225Eh
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	-995.14024809	Eh
Nuclear Repulsion	1759.45252675	Eh
Electronic Energy	-2754.59277484	Eh
One Electron Energy	-4849.27695588	Eh
Two Electron Energy	2094.68418104	Eh
Potential Energy	-1985.92550868	Eh
Kinetic Energy	990.78526059	Eh
Virial Ratio	2.00439549
Dispersion correction	-0.017970705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.61848	-1.26089	0.35760
y	-11.48544	11.37613	-0.10931
z	-1.71175	2.21547	0.50372
μ [Debye]			1.59458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.14024809	Eh
Final Single Point Energy	-995.15821879
CPCM Dielectric	-0.03082225	Eh
Nuclear Repulsion	1759.45252675	Eh
Dispersion correction	-0.017970705	Eh

Report data

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