Bifenazate_CONF180_octanol

Title:	Bifenazate_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344936
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_CONF180_octanol
O	2.317156	-2.806266	-0.187738
O	2.222171	2.981903	-0.544546
O	2.550447	-0.881034	0.974565
N	1.867550	0.466722	-1.302108
N	1.874014	-0.894691	-1.191300
C	-1.549935	1.307512	-0.109611
C	0.786536	1.157702	-0.754469
C	-0.466929	0.584072	-0.618967
C	-2.883955	0.683306	0.005915
C	0.971074	2.500666	-0.376138
C	-1.347095	2.628429	0.267338
C	-0.095713	3.220330	0.134980
C	2.754045	-3.619718	0.924501
C	-3.703240	0.945447	1.106046
C	-3.366808	-0.170715	-0.987795
C	1.612159	-3.848823	1.893238
C	3.268263	-4.909298	0.322639
C	-4.964945	0.378505	1.206035
C	-4.629104	-0.737191	-0.888612
C	-5.434934	-0.464586	0.208421
C	2.273598	-1.488974	-0.036030
C	2.512566	4.284575	-0.080842
H	-0.601183	-0.454190	-0.895680
H	-2.167933	3.223491	0.646309
H	0.026774	4.253245	0.432610
H	3.574388	-3.107281	1.432841
H	2.771875	0.885864	-1.132176
H	-3.346109	1.587152	1.902103
H	-2.760647	-0.377090	-1.861448
H	1.956063	-4.474567	2.717664
H	1.242912	-2.917691	2.322162
H	0.779530	-4.362156	1.409171
H	4.088574	-4.728659	-0.372801
H	2.479849	-5.450433	-0.203257
H	3.644713	-5.555983	1.115524
H	1.790240	-1.428291	-2.044181
H	-5.580966	0.592449	2.070268
H	-4.986519	-1.388237	-1.676385
H	-6.420256	-0.906122	0.285399
H	2.326089	4.386788	0.991693
H	1.939880	5.046512	-0.616290
H	3.571262	4.450421	-0.268341

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	1.445563
O1	C21	1.326714
O2	C22	1.412907
O2	C10	1.350997
O3	C21	1.211420
N4	N5	1.365930
N4	H27	1.011118
N4	C7	1.394974
N5	H36	1.009531
N5	C21	1.359223
C6	C11	1.388545
C6	C9	1.477359
C6	C8	1.398467
C7	C10	1.407388
C7	C8	1.385131
C8	H23	1.082858
C9	C14	1.396508
C9	C15	1.396409
C10	C12	1.384627
C11	H24	1.082355
C11	C12	1.390619
C12	H25	1.081897
C13	H26	1.092687
C13	C16	1.514874
C13	C17	1.513167
C14	H28	1.083067
C14	C18	1.386838
C15	H29	1.083186
C15	C19	1.387128
C16	H31	1.089645
C16	H30	1.090644
C16	H32	1.091377
C17	H34	1.091325
C17	H33	1.090494
C17	H35	1.090221
C18	H37	1.082660
C18	C20	1.388138
C19	H38	1.082678
C19	C20	1.388221
C20	H39	1.082469
C22	H40	1.093413
C22	H42	1.087887
C22	H41	1.093262

Solvation input


CPCM Dielectric	-0.03076087Eh
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	-995.14003922	Eh
Nuclear Repulsion	1739.33806059	Eh
Electronic Energy	-2734.47809981	Eh
One Electron Energy	-4809.20680628	Eh
Two Electron Energy	2074.72870647	Eh
Potential Energy	-1985.91921403	Eh
Kinetic Energy	990.77917481	Eh
Virial Ratio	2.00440145
Dispersion correction	-0.017155684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.25715	-3.70823	0.54892
y	-10.15917	9.81335	-0.34582
z	5.74050	-6.21803	-0.47753
μ [Debye]			2.04759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.14003922	Eh
Final Single Point Energy	-995.1571949
CPCM Dielectric	-0.03076087	Eh
Nuclear Repulsion	1739.33806059	Eh
Dispersion correction	-0.017155684	Eh

Report data

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