Bifenazate_CONF138_water

Title:	Bifenazate_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344874
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_CONF138_water
O	2.068319	-2.732066	-0.269644
O	2.335905	3.077074	-0.580696
O	2.429776	-0.835331	0.905975
N	2.040450	0.567145	-1.406591
N	2.077199	-0.799109	-1.334449
C	-1.364698	1.260891	-0.085882
C	0.951339	1.213725	-0.813514
C	-0.278268	0.595159	-0.660929
C	-2.664701	0.577133	0.067381
C	1.104505	2.547523	-0.394818
C	-1.193135	2.574029	0.330901
C	0.032064	3.213155	0.175296
C	2.135042	-3.563063	0.914678
C	-3.435507	0.760125	1.217212
C	-3.157720	-0.263188	-0.933001
C	0.797726	-3.559085	1.626549
C	2.535329	-4.941486	0.439587
C	-4.660142	0.125183	1.361359
C	-4.383353	-0.896960	-0.789811
C	-5.140707	-0.705535	0.358035
C	2.201091	-1.420574	-0.133417
C	2.586549	4.380257	-0.088164
H	-0.394876	-0.435883	-0.971400
H	-2.017836	3.124543	0.764240
H	0.131014	4.238515	0.505082
H	2.911174	-3.170668	1.575126
H	2.938123	0.984655	-1.207255
H	-3.066969	1.389953	2.017351
H	-2.588472	-0.408324	-1.842919
H	0.507925	-2.561083	1.954000
H	0.009407	-3.957411	0.986173
H	0.858440	-4.189784	2.513892
H	1.783779	-5.371443	-0.224049
H	2.639743	-5.603006	1.299218
H	3.492364	-4.922556	-0.081997
H	1.776690	-1.313080	-2.149729
H	-5.237387	0.274698	2.264626
H	-4.750954	-1.535623	-1.582637
H	-6.096861	-1.199752	0.469847
H	3.632149	4.593068	-0.296874
H	2.421838	4.444972	0.990157
H	1.968485	5.129526	-0.588536

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	1.325216
O1	C13	1.448319
O2	C22	1.415520
O2	C10	1.353263
O3	C21	1.214554
N4	N5	1.368651
N4	H27	1.009884
N4	C7	1.398560
N5	C21	1.357956
N5	H36	1.009531
C6	C11	1.388335
C6	C9	1.476828
C6	C8	1.397930
C7	C10	1.406337
C7	C8	1.384861
C8	H23	1.083068
C9	C14	1.396331
C9	C15	1.396414
C10	C12	1.385000
C11	C12	1.390614
C11	H24	1.082118
C12	H25	1.081625
C13	C17	1.511949
C13	H26	1.092038
C13	C16	1.514989
C14	C18	1.386961
C14	H28	1.082925
C15	H29	1.083078
C15	C19	1.387208
C16	H32	1.090342
C16	H30	1.089595
C16	H31	1.090959
C17	H34	1.089714
C17	H35	1.090103
C17	H33	1.090918
C18	H37	1.082339
C18	C20	1.388414
C19	C20	1.388445
C19	H38	1.082402
C20	H39	1.082120
C22	H40	1.087257
C22	H41	1.092746
C22	H42	1.092602

Solvation input


CPCM Dielectric	-0.03729694Eh
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	-995.13186754	Eh
Nuclear Repulsion	1764.06168342	Eh
Electronic Energy	-2759.19355096	Eh
One Electron Energy	-4858.78131109	Eh
Two Electron Energy	2099.58776012	Eh
Potential Energy	-1985.91647686	Eh
Kinetic Energy	990.78460932	Eh
Virial Ratio	2.00438769
Dispersion correction	-0.017833277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94907	-0.85467	0.09440
y	-9.91906	9.57635	-0.34271
z	5.98047	-6.38291	-0.40244
μ [Debye]			1.36482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13186754	Eh
Final Single Point Energy	-995.14970082
CPCM Dielectric	-0.03729694	Eh
Nuclear Repulsion	1764.06168342	Eh
Dispersion correction	-0.017833277	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License