Bifenazate_CONF264_water

Title:	Bifenazate_CONF264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344862
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_CONF264_water
O	2.419873	-1.952664	-0.106095
O	2.331454	2.929528	-0.256412
O	1.722098	-2.802582	1.864449
N	2.102269	0.490422	0.755460
N	1.954165	-0.580636	1.591507
C	-1.446807	1.219166	-0.090751
C	0.947046	1.140055	0.318097
C	-0.306357	0.552566	0.370948
C	-2.771014	0.569915	-0.015594
C	1.073786	2.431796	-0.228962
C	-1.303961	2.497058	-0.612332
C	-0.051362	3.098360	-0.681265
C	2.500443	-3.263215	-0.715157
C	-3.909792	1.308800	0.312750
C	-2.918659	-0.795559	-0.269008
C	1.138566	-3.669714	-1.239455
C	3.536881	-3.152223	-1.810571
C	-5.155115	0.702484	0.386765
C	-4.164026	-1.402215	-0.194811
C	-5.288199	-0.656382	0.134172
C	2.005468	-1.862471	1.145672
C	2.523486	4.237558	-0.762474
H	-0.414685	-0.433148	0.805597
H	-2.163012	3.035431	-0.990796
H	0.027542	4.091694	-1.101949
H	2.842986	-3.981352	0.032284
H	2.859180	1.096539	1.035365
H	-3.819780	2.364954	0.534590
H	-2.055768	-1.388873	-0.546217
H	0.397221	-3.741742	-0.443418
H	0.777361	-2.959925	-1.985544
H	1.207647	-4.648696	-1.713935
H	3.660539	-4.122008	-2.291675
H	4.507205	-2.853911	-1.412847
H	3.237299	-2.434602	-2.575806
H	1.499554	-0.439989	2.487051
H	-6.022378	1.292745	0.653005
H	-4.256772	-2.460239	-0.403206
H	-6.259394	-1.129922	0.193172
H	3.587450	4.446576	-0.681923
H	1.973505	4.983000	-0.183044
H	2.228604	4.313827	-1.811792

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	1.321661
O1	C13	1.447409
O2	C10	1.352856
O2	C22	1.415598
O3	C21	1.216860
N4	H27	1.009276
N4	N5	1.366775
N4	C7	1.395654
N5	C21	1.358124
N5	H36	1.014126
C6	C9	1.476719
C6	C11	1.387609
C6	C8	1.399338
C7	C10	1.408521
C7	C8	1.385264
C8	H23	1.082722
C9	C14	1.396630
C9	C15	1.396616
C10	C12	1.383779
C11	C12	1.391158
C11	H24	1.082150
C12	H25	1.081625
C13	C16	1.514873
C13	H26	1.091661
C13	C17	1.512103
C14	H28	1.082948
C14	C18	1.387057
C15	C19	1.387255
C15	H29	1.083258
C16	H32	1.090096
C16	H31	1.091292
C16	H30	1.090163
C17	H34	1.090277
C17	H33	1.089603
C17	H35	1.091015
C18	H37	1.082329
C18	C20	1.388536
C19	C20	1.388619
C19	H38	1.082333
C20	H39	1.082100
C22	H41	1.092658
C22	H40	1.087289
C22	H42	1.092630

Solvation input


CPCM Dielectric	-0.03808453Eh
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	-995.13053829	Eh
Nuclear Repulsion	1760.53346491	Eh
Electronic Energy	-2755.66400320	Eh
One Electron Energy	-4851.07064427	Eh
Two Electron Energy	2095.40664107	Eh
Potential Energy	-1985.90415930	Eh
Kinetic Energy	990.77362102	Eh
Virial Ratio	2.00439749
Dispersion correction	-0.017876790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.63349	-3.18003	0.45346
y	-4.69125	6.42085	1.72961
z	-9.65726	8.83698	-0.82027
μ [Debye]			5.00031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13053829	Eh
Final Single Point Energy	-995.14841508
CPCM Dielectric	-0.03808453	Eh
Nuclear Repulsion	1760.53346491	Eh
Dispersion correction	-0.017876790	Eh

Report data

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