Bifenazate_CONF11_gas

Title:	Bifenazate_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345031
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_CONF11_gas
O	2.091773	-1.511064	-0.263768
O	2.434299	2.650892	-0.014037
O	1.600261	-3.002298	1.361511
N	1.989031	0.490595	1.442122
N	1.917434	-0.813347	1.837445
C	-1.401560	1.074342	0.039738
C	0.928699	1.031850	0.718205
C	-0.346573	0.496269	0.749211
C	-2.744091	0.464136	0.075666
C	1.159658	2.193797	-0.037925
C	-1.153511	2.218217	-0.703519
C	0.119837	2.775045	-0.739919
C	1.930024	-2.486055	-1.307064
C	-3.889299	1.256586	0.150365
C	-2.902290	-0.920989	0.029980
C	1.555441	-1.707709	-2.552067
C	3.205679	-3.289275	-1.474335
C	-5.151081	0.684414	0.172792
C	-4.163295	-1.494749	0.056325
C	-5.294056	-0.694458	0.125862
C	1.845211	-1.884026	0.986214
C	2.750789	3.793406	-0.765072
H	-0.539575	-0.377741	1.357935
H	-1.943557	2.669750	-1.288660
H	0.284566	3.660641	-1.338578
H	1.112793	-3.159198	-1.035808
H	2.905034	0.769240	1.128896
H	-3.788363	2.332654	0.216729
H	-2.028860	-1.556738	-0.048905
H	2.354788	-1.028121	-2.850586
H	1.373111	-2.394186	-3.378750
H	0.650997	-1.120350	-2.393341
H	3.444372	-3.848330	-0.570820
H	4.047812	-2.640037	-1.718921
H	3.089936	-4.006919	-2.287180
H	1.688785	-0.989886	2.801950
H	-6.025816	1.318297	0.237707
H	-4.262390	-2.571589	0.014255
H	-6.278790	-1.142214	0.144958
H	2.186611	4.671137	-0.435183
H	2.574813	3.645316	-1.835086
H	3.810376	3.984954	-0.610712

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	C13	1.437093
O1	C21	1.327535
O2	C10	1.354332
O2	C22	1.403409
O3	C21	1.204733
N4	H27	1.007380
N4	N5	1.364431
N4	C7	1.393311
N5	H36	1.006835
N5	C21	1.369731
C6	C8	1.396609
C6	C11	1.386510
C6	C9	1.475138
C7	C10	1.405416
C7	C8	1.383520
C8	H23	1.082445
C9	C15	1.394878
C9	C14	1.394653
C10	C12	1.382705
C11	C12	1.390251
C11	H24	1.081871
C12	H25	1.081577
C13	C16	1.515311
C13	C17	1.516719
C13	H26	1.092963
C14	H28	1.082827
C14	C18	1.385633
C15	C19	1.385651
C15	H29	1.083180
C16	H30	1.090830
C16	H31	1.089908
C16	H32	1.090047
C17	H35	1.090471
C17	H34	1.091110
C17	H33	1.088970
C18	H37	1.082212
C18	C20	1.387059
C19	C20	1.387055
C19	H38	1.082208
C20	H39	1.081920
C22	H42	1.087769
C22	H40	1.094320
C22	H41	1.094453

Total SCF energy

	Value	Units
Total Energy	-995.11634331	Eh
Nuclear Repulsion	1799.14365935	Eh
Electronic Energy	-2794.26000266	Eh
One Electron Energy	-4927.25733578	Eh
Two Electron Energy	2132.99733311	Eh
Potential Energy	-1985.95661781	Eh
Kinetic Energy	990.84027450	Eh
Virial Ratio	2.00431560
Dispersion correction	-0.019337369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.81464	-4.28593	0.52871
y	-2.08159	3.11838	1.03679
z	-12.71647	11.84518	-0.87129
μ [Debye]			3.69533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11634331	Eh
Final Single Point Energy	-995.13568068
Nuclear Repulsion	1799.14365935	Eh
Dispersion correction	-0.019337369	Eh

Report data

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