Bifenazate_CONF274_water

Title:	Bifenazate_CONF274_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344856
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_CONF274_water
O	2.250095	-1.966392	0.013144
O	2.385451	2.956145	-0.656735
O	1.919149	-2.478830	2.187968
N	2.260291	0.589296	0.542766
N	2.194741	-0.341379	1.542551
C	-1.338889	1.185218	-0.179078
C	1.071393	1.195888	0.132161
C	-0.164707	0.591875	0.294993
C	-2.637256	0.507061	0.005351
C	1.142473	2.435181	-0.531763
C	-1.248884	2.410047	-0.826012
C	-0.016484	3.031818	-0.997808
C	2.007697	-3.327274	-0.414545
C	-3.622799	0.567321	-0.982590
C	-2.910178	-0.217992	1.167533
C	0.515655	-3.562979	-0.540492
C	2.731745	-3.489875	-1.732341
C	-4.838495	-0.079201	-0.815663
C	-4.124590	-0.866981	1.333565
C	-5.094881	-0.801261	0.342371
C	2.101211	-1.672442	1.295075
C	2.521624	4.231030	-1.256186
H	-0.228540	-0.371239	0.785031
H	-2.139825	2.909060	-1.184372
H	0.018056	3.992241	-1.494195
H	2.436095	-4.014296	0.317723
H	3.045754	1.211270	0.655547
H	-3.430551	1.106734	-1.901741
H	-2.173496	-0.263594	1.960289
H	0.070171	-2.877526	-1.263555
H	0.333974	-4.580487	-0.886977
H	-0.002821	-3.445060	0.411409
H	3.802248	-3.312249	-1.627359
H	2.339122	-2.812872	-2.492808
H	2.599584	-4.509394	-2.093319
H	1.911372	-0.040219	2.468396
H	-5.583867	-0.026899	-1.598872
H	-4.315380	-1.419439	2.244521
H	-6.041889	-1.308820	0.470951
H	2.181163	4.230664	-2.294257
H	3.582231	4.469946	-1.236503
H	1.977455	5.000206	-0.702971

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	1.323601
O1	C13	1.446954
O2	C10	1.353520
O2	C22	1.415350
O3	C21	1.216826
N4	H27	1.008228
N4	C7	1.396434
N4	N5	1.367488
N5	H36	1.013994
N5	C21	1.357100
C6	C11	1.388103
C6	C9	1.476370
C6	C8	1.398393
C7	C10	1.407727
C7	C8	1.385384
C8	H23	1.082497
C9	C14	1.396765
C9	C15	1.396730
C10	C12	1.384325
C11	H24	1.082225
C11	C12	1.391015
C12	H25	1.081668
C13	C16	1.515787
C13	C17	1.512373
C13	H26	1.091669
C14	C18	1.387001
C14	H28	1.082942
C15	H29	1.083163
C15	C19	1.386921
C16	H32	1.090338
C16	H30	1.091385
C16	H31	1.090130
C17	H35	1.089583
C17	H33	1.090206
C17	H34	1.091236
C18	H37	1.082465
C18	C20	1.388577
C19	H38	1.082336
C19	C20	1.388614
C20	H39	1.082115
C22	H41	1.087362
C22	H42	1.092611
C22	H40	1.092477

Solvation input


CPCM Dielectric	-0.03801031Eh
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	-995.13004232	Eh
Nuclear Repulsion	1774.21318616	Eh
Electronic Energy	-2769.34322848	Eh
One Electron Energy	-4878.47635424	Eh
Two Electron Energy	2109.13312576	Eh
Potential Energy	-1985.90145682	Eh
Kinetic Energy	990.77141450	Eh
Virial Ratio	2.00439923
Dispersion correction	-0.018360387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43888	-0.23489	0.20399
y	-5.65843	7.29267	1.63424
z	-8.83573	7.76953	-1.06620
μ [Debye]			4.98681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13004232	Eh
Final Single Point Energy	-995.1484027
CPCM Dielectric	-0.03801031	Eh
Nuclear Repulsion	1774.21318616	Eh
Dispersion correction	-0.018360387	Eh

Report data

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