Bifenazate_CONF340_water

Title:	Bifenazate_CONF340_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344835
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_CONF340_water
O	2.262985	-2.559962	0.985914
O	2.169090	3.281494	-0.848100
O	2.503632	-1.749751	-1.111010
N	2.212534	0.752488	-0.061112
N	2.252254	-0.383949	0.693341
C	-1.452875	1.357997	-0.214437
C	0.975075	1.375762	-0.227695
C	-0.224882	0.717461	-0.016702
C	-2.716744	0.630233	0.015590
C	0.954792	2.715718	-0.659815
C	-1.453188	2.681785	-0.630313
C	-0.256639	3.356121	-0.851998
C	2.345161	-3.934658	0.543127
C	-3.812068	1.267535	0.602211
C	-2.849584	-0.711004	-0.350275
C	2.846777	-4.731119	1.727743
C	0.988888	-4.405762	0.060049
C	-5.001678	0.586538	0.814045
C	-4.039530	-1.391879	-0.139584
C	-5.121396	-0.746480	0.444215
C	2.342434	-1.590451	0.080771
C	2.225794	4.649471	-1.206383
H	-0.215432	-0.307340	0.332753
H	-2.385507	3.201671	-0.808655
H	-0.290714	4.384977	-1.184082
H	3.073130	-4.000726	-0.267955
H	2.984125	1.372633	0.135947
H	-3.729348	2.301271	0.914367
H	-2.021844	-1.225052	-0.823433
H	3.822073	-4.378305	2.063819
H	2.151114	-4.685117	2.567014
H	2.954290	-5.776863	1.440978
H	1.060543	-5.442536	-0.269509
H	0.625501	-3.818155	-0.783118
H	0.247909	-4.359820	0.859716
H	1.980290	-0.336132	1.668856
H	-5.835603	1.098609	1.276506
H	-4.123006	-2.428365	-0.439987
H	-6.049940	-1.277236	0.609036
H	1.755825	4.836107	-2.174969
H	3.280004	4.906827	-1.274989
H	1.755915	5.286863	-0.453414

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	1.328739
O1	C13	1.446583
O2	C22	1.415254
O2	C10	1.352802
O3	C21	1.213138
N4	C7	1.395538
N4	N5	1.364649
N4	H27	1.009339
N5	C21	1.356105
N5	H36	1.013844
C6	C9	1.476454
C6	C8	1.399054
C6	C11	1.387576
C7	C10	1.408056
C7	C8	1.384838
C8	H23	1.082786
C9	C14	1.396429
C9	C15	1.396575
C10	C12	1.383696
C11	H24	1.082269
C11	C12	1.391259
C12	H25	1.081659
C13	H26	1.091860
C13	C17	1.514853
C13	C16	1.513038
C14	H28	1.083002
C14	C18	1.387012
C15	H29	1.083179
C15	C19	1.387066
C16	H32	1.089667
C16	H31	1.091072
C16	H30	1.090242
C17	H33	1.090249
C17	H34	1.090075
C17	H35	1.091159
C18	C20	1.388540
C18	H37	1.082367
C19	H38	1.082365
C19	C20	1.388451
C20	H39	1.082156
C22	H42	1.092711
C22	H41	1.087335
C22	H40	1.092640

Solvation input


CPCM Dielectric	-0.04145037Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13160938	Eh
Nuclear Repulsion	1738.06957254	Eh
Electronic Energy	-2733.20118192	Eh
One Electron Energy	-4806.33498853	Eh
Two Electron Energy	2073.13380662	Eh
Potential Energy	-1985.91017226	Eh
Kinetic Energy	990.77856288	Eh
Virial Ratio	2.00439356
Dispersion correction	-0.017272679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88936	-0.90457	-0.01522
y	-9.99708	10.77763	0.78054
z	3.38224	-1.77243	1.60980
μ [Debye]			4.54758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13160938	Eh
Final Single Point Energy	-995.14888206
CPCM Dielectric	-0.04145037	Eh
Nuclear Repulsion	1738.06957254	Eh
Dispersion correction	-0.017272679	Eh

Report data

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