Bifenazate_CONF80_octanol

Title:	Bifenazate_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344886
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_CONF80_octanol
O	2.211291	-2.462986	1.046160
O	2.256152	3.081458	-0.831650
O	2.373932	-1.163175	-0.796062
N	2.134589	1.019865	0.839188
N	2.203529	-0.269481	1.281490
C	-1.410970	1.228966	-0.248989
C	0.972626	1.419239	0.178334
C	-0.244859	0.792371	0.385828
C	-2.691019	0.532630	-0.013133
C	1.031926	2.527596	-0.686393
C	-1.332746	2.320708	-1.102857
C	-0.119202	2.964506	-1.319862
C	2.204966	-3.681445	0.267741
C	-3.884081	1.249093	0.101493
C	-2.741721	-0.858260	0.100728
C	2.673268	-4.776597	1.201032
C	0.815693	-3.940769	-0.282321
C	-5.087913	0.596607	0.320431
C	-3.945451	-1.511039	0.319908
C	-5.124607	-0.786779	0.430971
C	2.266413	-1.303681	0.401768
C	2.417943	4.123570	-1.771756
H	-0.296335	-0.044128	1.071577
H	-2.210862	2.668651	-1.631496
H	-0.089020	3.802875	-2.003213
H	2.916783	-3.578028	-0.554886
H	2.998669	1.349037	0.434462
H	-3.869411	2.330382	0.040032
H	-1.834396	-1.441289	-0.003486
H	2.723611	-5.720987	0.659487
H	3.668762	-4.567984	1.594842
H	1.988768	-4.908440	2.040705
H	0.813508	-4.873916	-0.846757
H	0.488040	-3.150681	-0.958158
H	0.084438	-4.034072	0.522743
H	2.067682	-0.432752	2.268078
H	-5.999343	1.173441	0.413878
H	-3.962143	-2.590837	0.396710
H	-6.064237	-1.296021	0.602615
H	2.150908	3.805570	-2.783331
H	3.472384	4.391361	-1.758138
H	1.830851	5.007645	-1.509044

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	1.327504
O1	C13	1.445897
O2	C10	1.351515
O2	C22	1.412789
O3	C21	1.210826
N4	N5	1.364843
N4	H27	1.009352
N4	C7	1.395129
N5	H36	1.009192
N5	C21	1.359204
C6	C9	1.476156
C6	C11	1.388204
C6	C8	1.397649
C7	C10	1.407027
C7	C8	1.385022
C8	H23	1.082881
C9	C14	1.396372
C9	C15	1.396463
C10	C12	1.384655
C11	C12	1.390775
C11	H24	1.082410
C12	H25	1.082008
C13	C17	1.516541
C13	H26	1.092746
C13	C16	1.513174
C14	H28	1.083134
C14	C18	1.386681
C15	H29	1.083523
C15	C19	1.386768
C16	H31	1.090694
C16	H32	1.091317
C16	H30	1.089806
C17	H34	1.090115
C17	H33	1.090576
C17	H35	1.091589
C18	H37	1.082670
C18	C20	1.388280
C19	H38	1.082655
C19	C20	1.388271
C20	H39	1.082448
C22	H41	1.088000
C22	H42	1.093290
C22	H40	1.093488

Solvation input


CPCM Dielectric	-0.03082787Eh
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	-995.14007506	Eh
Nuclear Repulsion	1765.00610447	Eh
Electronic Energy	-2760.14617953	Eh
One Electron Energy	-4860.35791815	Eh
Two Electron Energy	2100.21173862	Eh
Potential Energy	-1985.92441867	Eh
Kinetic Energy	990.78434361	Eh
Virial Ratio	2.00439625
Dispersion correction	-0.018229801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91482	-0.62868	0.28614
y	-11.38791	11.27381	-0.11411
z	-1.73590	2.22730	0.49140
μ [Debye]			1.47417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.14007506	Eh
Final Single Point Energy	-995.15830486
CPCM Dielectric	-0.03082787	Eh
Nuclear Repulsion	1765.00610447	Eh
Dispersion correction	-0.018229801	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License