Bifenazate_CONF271_octanol

Title:	Bifenazate_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344926
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_CONF271_octanol
O	2.273741	-1.896427	0.293053
O	2.376845	3.009615	-0.231648
O	1.819490	-2.939833	-1.655890
N	2.195790	0.441491	-0.856968
N	2.088447	-0.706967	-1.584065
C	-1.347884	1.193466	-0.033508
C	1.033397	1.127300	-0.514995
C	-0.204620	0.507441	-0.455143
C	-2.645239	0.492128	0.045128
C	1.135789	2.483124	-0.147650
C	-1.227775	2.529752	0.321401
C	0.005694	3.170998	0.258684
C	2.080271	-3.104027	1.061606
C	-3.518759	0.728402	1.108753
C	-3.026172	-0.431730	-0.930522
C	2.900820	-2.939122	2.321669
C	0.603734	-3.291314	1.349907
C	-4.732806	0.063344	1.194158
C	-4.240029	-1.097455	-0.845176
C	-5.098711	-0.853817	0.218344
C	2.041267	-1.937484	-1.008687
C	2.555573	4.373565	0.090182
H	-0.290601	-0.539377	-0.717432
H	-2.096786	3.096376	0.630635
H	0.063152	4.217018	0.529422
H	2.461032	-3.955888	0.494069
H	2.985105	1.007660	-1.127191
H	-3.236884	1.422701	1.890942
H	-2.376027	-0.620518	-1.776241
H	2.561023	-2.089577	2.917068
H	2.808044	-3.834833	2.935921
H	3.958915	-2.801769	2.095142
H	0.456974	-4.181144	1.962998
H	0.021097	-3.426353	0.437851
H	0.197943	-2.437012	1.895270
H	1.777587	-0.649940	-2.547129
H	-5.390266	0.254824	2.032802
H	-4.517739	-1.805119	-1.616150
H	-6.044815	-1.375383	0.286426
H	2.294830	4.585423	1.130601
H	1.972590	5.028239	-0.563401
H	3.612035	4.590123	-0.054107

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	1.444438
O1	C21	1.322973
O2	C22	1.412755
O2	C10	1.350729
O3	C21	1.213573
N4	H27	1.008259
N4	C7	1.392278
N4	N5	1.363506
N5	H36	1.013597
N5	C21	1.359212
C6	C11	1.387821
C6	C9	1.476885
C6	C8	1.398377
C7	C10	1.408434
C7	C8	1.385819
C8	H23	1.082597
C9	C14	1.396482
C9	C15	1.396609
C10	C12	1.383977
C11	C12	1.391609
C11	H24	1.082529
C12	H25	1.082016
C13	C17	1.516033
C13	C16	1.512697
C13	H26	1.092128
C14	C18	1.386905
C14	H28	1.083201
C15	H29	1.083314
C15	C19	1.387055
C16	H32	1.090754
C16	H30	1.091645
C16	H31	1.090051
C17	H35	1.091750
C17	H33	1.090512
C17	H34	1.090664
C18	H37	1.082701
C18	C20	1.388266
C19	C20	1.388441
C19	H38	1.082734
C20	H39	1.082487
C22	H42	1.088039
C22	H40	1.093317
C22	H41	1.093452

Solvation input


CPCM Dielectric	-0.03139441Eh
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	-995.13828100	Eh
Nuclear Repulsion	1774.93512512	Eh
Electronic Energy	-2770.07340612	Eh
One Electron Energy	-4879.82349767	Eh
Two Electron Energy	2109.75009154	Eh
Potential Energy	-1985.91721342	Eh
Kinetic Energy	990.77893241	Eh
Virial Ratio	2.00439992
Dispersion correction	-0.018383901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23774	-0.88781	0.34993
y	-3.30835	5.02705	1.71870
z	10.15072	-9.51903	0.63169
μ [Debye]			4.73854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.138281	Eh
Final Single Point Energy	-995.15666491
CPCM Dielectric	-0.03139441	Eh
Nuclear Repulsion	1774.93512512	Eh
Dispersion correction	-0.018383901	Eh

Report data

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