Bifenazate_CONF133_water

Title:	Bifenazate_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344877
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_CONF133_water
O	1.960054	-2.706209	-0.294647
O	2.378801	3.108934	-0.587786
O	2.398628	-0.837670	0.899457
N	2.104887	0.592157	-1.414921
N	2.134855	-0.776614	-1.354815
C	-1.302569	1.255958	-0.084843
C	1.010283	1.233910	-0.825372
C	-0.214732	0.605952	-0.673897
C	-2.587278	0.548137	0.085104
C	1.152919	2.566875	-0.400793
C	-1.140974	2.567744	0.339616
C	0.076926	3.219442	0.178223
C	1.897259	-3.536110	0.891045
C	-3.338962	0.706169	1.251010
C	-3.078661	-0.299888	-0.909559
C	0.523615	-3.429908	1.521689
C	2.220543	-4.942134	0.439211
C	-4.542574	0.037371	1.417486
C	-4.283147	-0.967623	-0.743972
C	-5.020878	-0.802379	0.420619
C	2.172465	-1.406004	-0.148916
C	2.620225	4.409402	-0.083323
H	-0.326949	-0.423406	-0.991263
H	-1.966943	3.106318	0.785405
H	0.168497	4.243737	0.513419
H	2.659967	-3.199429	1.596222
H	3.001589	1.003749	-1.199952
H	-2.969922	1.341217	2.046801
H	-2.524006	-0.426426	-1.831216
H	0.291301	-2.412155	1.834581
H	-0.252252	-3.766472	0.832471
H	0.481242	-4.062669	2.408462
H	2.222479	-5.607264	1.302357
H	3.206042	-4.996877	-0.023420
H	1.480396	-5.316163	-0.269514
H	1.806967	-1.273212	-2.170626
H	-5.104335	0.166670	2.333519
H	-4.649390	-1.613297	-1.531736
H	-5.959917	-1.324178	0.550552
H	2.457761	4.462528	0.995984
H	1.994984	5.158606	-0.574818
H	3.663546	4.632810	-0.292454

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	1.325477
O1	C13	1.448635
O2	C22	1.415622
O2	C10	1.353359
O3	C21	1.213771
N4	N5	1.370418
N4	C7	1.399133
N4	H27	1.009799
N5	C21	1.360786
N5	H36	1.009786
C6	C11	1.388186
C6	C9	1.476608
C6	C8	1.397455
C7	C10	1.406203
C7	C8	1.384896
C8	H23	1.083001
C9	C14	1.396188
C9	C15	1.396409
C10	C12	1.385231
C11	C12	1.390697
C11	H24	1.082134
C12	H25	1.081629
C13	C16	1.515219
C13	C17	1.511810
C13	H26	1.091949
C14	C18	1.386970
C14	H28	1.082940
C15	H29	1.083100
C15	C19	1.387111
C16	H30	1.089813
C16	H32	1.090206
C16	H31	1.090993
C17	H33	1.089689
C17	H34	1.090061
C17	H35	1.090874
C18	H37	1.082317
C18	C20	1.388416
C19	C20	1.388461
C19	H38	1.082405
C20	H39	1.082105
C22	H41	1.092612
C22	H42	1.087274
C22	H40	1.092758

Solvation input


CPCM Dielectric	-0.03713683Eh
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	-995.13171545	Eh
Nuclear Repulsion	1773.86954811	Eh
Electronic Energy	-2769.00126356	Eh
One Electron Energy	-4878.36010289	Eh
Two Electron Energy	2109.35883933	Eh
Potential Energy	-1985.91484806	Eh
Kinetic Energy	990.78313261	Eh
Virial Ratio	2.00438904
Dispersion correction	-0.018192669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21877	0.20431	-0.01446
y	-9.75714	9.43287	-0.32427
z	5.91242	-6.27436	-0.36194
μ [Debye]			1.23574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13171545	Eh
Final Single Point Energy	-995.14990812
CPCM Dielectric	-0.03713683	Eh
Nuclear Repulsion	1773.86954811	Eh
Dispersion correction	-0.018192669	Eh

Report data

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