Bifenazate_CONF79_water

Title:	Bifenazate_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344811
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_CONF79_water
O	2.171523	-2.456821	1.038514
O	2.281897	3.089980	-0.837185
O	2.357782	-1.154830	-0.801077
N	2.172616	1.027768	0.841907
N	2.242077	-0.264947	1.282700
C	-1.377193	1.220829	-0.243357
C	1.006638	1.419615	0.177416
C	-0.207449	0.787136	0.386972
C	-2.654058	0.519429	-0.005277
C	1.059545	2.528584	-0.685648
C	-1.305891	2.315692	-1.094023
C	-0.095418	2.963621	-1.314176
C	2.113405	-3.673381	0.255331
C	-2.697398	-0.871046	0.118751
C	-3.850691	1.231447	0.101435
C	2.568027	-4.785899	1.173453
C	0.705286	-3.887314	-0.263285
C	-3.898533	-1.527944	0.341125
C	-5.051688	0.574695	0.324133
C	-5.081443	-0.808218	0.445402
C	2.255102	-1.296377	0.400351
C	2.426840	4.135798	-1.779823
H	-0.255276	-0.050939	1.071099
H	-2.187581	2.664003	-1.615938
H	-0.069827	3.804429	-1.994155
H	2.811430	-3.587232	-0.580024
H	3.031962	1.338530	0.412205
H	-1.786759	-1.450306	0.021279
H	-3.841441	2.311999	0.029940
H	2.576429	-5.726740	0.623999
H	3.577620	-4.611063	1.545823
H	1.896701	-4.901884	2.025576
H	-0.006632	-3.970875	0.559433
H	0.666406	-4.814642	-0.835209
H	0.380303	-3.082493	-0.922341
H	2.067737	-0.430128	2.263339
H	-3.910345	-2.606850	0.426121
H	-5.965917	1.147416	0.411881
H	-6.018550	-1.320432	0.620010
H	2.149715	3.814745	-2.786993
H	3.478816	4.410670	-1.776576
H	1.834191	5.012932	-1.509331

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	1.326977
O1	C13	1.448023
O2	C10	1.353615
O2	C22	1.415383
O3	C21	1.214087
N4	N5	1.367565
N4	H27	1.009798
N4	C7	1.398069
N5	H36	1.009620
N5	C21	1.357408
C6	C9	1.476153
C6	C11	1.388323
C6	C8	1.397750
C7	C10	1.406233
C7	C8	1.384901
C8	H23	1.082907
C9	C15	1.396527
C9	C14	1.396668
C10	C12	1.385007
C11	C12	1.390512
C11	H24	1.082171
C12	H25	1.081658
C13	C17	1.515760
C13	H26	1.092007
C13	C16	1.512391
C14	H28	1.083654
C14	C18	1.386972
C15	H29	1.082954
C15	C19	1.386835
C16	H31	1.090186
C16	H32	1.090983
C16	H30	1.089565
C17	H35	1.089819
C17	H34	1.090205
C17	H33	1.091180
C18	H37	1.082313
C18	C20	1.388580
C19	H38	1.082369
C19	C20	1.388539
C20	H39	1.082137
C22	H41	1.087299
C22	H42	1.092595
C22	H40	1.092824

Solvation input


CPCM Dielectric	-0.03721749Eh
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	-995.13207641	Eh
Nuclear Repulsion	1769.12010453	Eh
Electronic Energy	-2764.25218094	Eh
One Electron Energy	-4868.72716006	Eh
Two Electron Energy	2104.47497912	Eh
Potential Energy	-1985.91375434	Eh
Kinetic Energy	990.78167793	Eh
Virial Ratio	2.00439087
Dispersion correction	-0.018422098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39797	-0.24718	0.15079
y	-11.33020	11.19459	-0.13560
z	-1.76907	2.29101	0.52194
μ [Debye]			1.42330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13207641	Eh
Final Single Point Energy	-995.1504985
CPCM Dielectric	-0.03721749	Eh
Nuclear Repulsion	1769.12010453	Eh
Dispersion correction	-0.018422098	Eh

Report data

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