Bifenazate_CONF19_octanol

Title:	Bifenazate_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344935
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_CONF19_octanol
O	2.169961	-1.443071	-0.430879
O	2.544186	2.580158	0.190182
O	1.781363	-3.143853	1.003839
N	2.131153	0.318017	1.509046
N	2.066780	-1.027794	1.746132
C	-1.283533	0.985377	0.201906
C	1.053610	0.919402	0.857283
C	-0.222820	0.382906	0.883860
C	-2.622186	0.363117	0.220134
C	1.275633	2.117172	0.153674
C	-1.042303	2.156007	-0.503802
C	0.228438	2.721424	-0.521111
C	1.851004	-2.229018	-1.599219
C	-3.145133	-0.182782	1.393727
C	-3.390972	0.294401	-0.943291
C	0.349997	-2.245060	-1.814602
C	2.590873	-1.579684	-2.748075
C	-4.397314	-0.779547	1.403752
C	-4.643128	-0.302308	-0.933557
C	-5.151660	-0.842757	0.239779
C	1.982360	-1.971052	0.769135
C	2.869377	3.722954	-0.573998
H	-0.396651	-0.545072	1.414649
H	-1.845119	2.653616	-1.032573
H	0.383069	3.639378	-1.072568
H	2.220368	-3.247246	-1.457390
H	3.042598	0.621213	1.197339
H	-2.576104	-0.125406	2.313851
H	-2.996740	0.690858	-1.871160
H	-0.183512	-2.689727	-0.973880
H	-0.035423	-1.236286	-1.973772
H	0.113763	-2.837386	-2.699264
H	2.395073	-2.130362	-3.668041
H	3.669169	-1.582513	-2.584063
H	2.265844	-0.548610	-2.899556
H	1.898520	-1.321938	2.696738
H	-4.787098	-1.191312	2.326118
H	-5.218253	-0.354291	-1.849362
H	-6.127562	-1.310994	0.246767
H	2.688550	3.566079	-1.640882
H	3.931659	3.903712	-0.423334
H	2.316003	4.606516	-0.244849

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	1.324384
O1	C13	1.443768
O2	C10	1.350894
O2	C22	1.412694
O3	C21	1.212826
N4	C7	1.395549
N4	H27	1.009862
N4	N5	1.368050
N5	C21	1.360656
N5	H36	1.009200
C6	C8	1.397550
C6	C9	1.476324
C6	C11	1.388017
C7	C10	1.406774
C7	C8	1.384849
C8	H23	1.083096
C9	C14	1.395994
C9	C15	1.396177
C10	C12	1.384584
C11	H24	1.082463
C11	C12	1.390963
C12	H25	1.081968
C13	H26	1.092398
C13	C17	1.512915
C13	C16	1.516466
C14	H28	1.083381
C14	C18	1.387150
C15	C19	1.387102
C15	H29	1.083300
C16	H31	1.091562
C16	H32	1.090543
C16	H30	1.090493
C17	H35	1.091652
C17	H33	1.089918
C17	H34	1.090702
C18	C20	1.388476
C18	H37	1.082701
C19	C20	1.388311
C19	H38	1.082668
C20	H39	1.082441
C22	H41	1.088033
C22	H42	1.093272
C22	H40	1.093412

Solvation input


CPCM Dielectric	-0.02947368Eh
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	-995.13788537	Eh
Nuclear Repulsion	1819.83104454	Eh
Electronic Energy	-2814.96892992	Eh
One Electron Energy	-4969.53658140	Eh
Two Electron Energy	2154.56765148	Eh
Potential Energy	-1985.92507362	Eh
Kinetic Energy	990.78718825	Eh
Virial Ratio	2.00439115
Dispersion correction	-0.020408957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.89546	-0.40805	0.48742
y	0.43423	1.11131	1.54555
z	-13.36890	12.22956	-1.13933
μ [Debye]			5.03531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13788537	Eh
Final Single Point Energy	-995.15829433
CPCM Dielectric	-0.02947368	Eh
Nuclear Repulsion	1819.83104454	Eh
Dispersion correction	-0.020408957	Eh

Report data

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