Bifenazate_CONF134_water

Title:	Bifenazate_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344876
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_CONF134_water
O	2.113750	-2.512201	0.817101
O	2.307036	3.134645	-0.670887
O	2.297752	-1.085758	-0.927651
N	2.233103	0.973074	0.878480
N	2.309506	-0.350745	1.220889
C	-1.338704	1.227334	-0.125409
C	1.049226	1.413227	0.276184
C	-0.162138	0.772735	0.477020
C	-2.611437	0.512154	0.095674
C	1.088373	2.562846	-0.532455
C	-1.278460	2.354601	-0.933158
C	-0.073664	3.020459	-1.130968
C	1.943384	-3.660060	-0.049358
C	-2.943970	0.010663	1.355720
C	-3.513044	0.319622	-0.953048
C	2.380489	-4.864524	0.754147
C	0.498763	-3.755039	-0.496791
C	-4.139867	-0.661882	1.560502
C	-4.707585	-0.355279	-0.749183
C	-5.026899	-0.848598	0.508808
C	2.234641	-1.312943	0.263114
C	2.436212	4.232440	-1.554899
H	-0.196192	-0.117537	1.093099
H	-2.173425	2.741365	-1.403023
H	-0.060971	3.900776	-1.759308
H	2.598541	-3.547610	-0.915385
H	3.078826	1.304144	0.437144
H	-2.270395	0.162566	2.190220
H	-3.270455	0.682559	-1.944198
H	2.306028	-5.757679	0.134396
H	3.416505	-4.774385	1.081213
H	1.748828	-5.013275	1.631288
H	0.373361	-4.626460	-1.139841
H	0.183350	-2.880278	-1.065366
H	-0.169264	-3.870876	0.358187
H	2.121581	-0.582920	2.185385
H	-4.381369	-1.035539	2.547195
H	-5.387822	-0.501247	-1.578309
H	-5.958966	-1.374886	0.667991
H	3.487885	4.508526	-1.552718
H	1.847573	5.091728	-1.224738
H	2.143035	3.969877	-2.574260

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	1.326550
O1	C13	1.448225
O2	C10	1.353239
O2	C22	1.415386
O3	C21	1.213885
N4	N5	1.369517
N4	H27	1.009768
N4	C7	1.399307
N5	H36	1.009690
N5	C21	1.359692
C6	C11	1.388099
C6	C8	1.397816
C6	C9	1.476553
C7	C10	1.406077
C7	C8	1.384907
C8	H23	1.083188
C9	C14	1.396348
C9	C15	1.396346
C10	C12	1.384903
C11	H24	1.082276
C11	C12	1.390694
C12	H25	1.081633
C13	C17	1.515304
C13	C16	1.512420
C13	H26	1.091732
C14	H28	1.083129
C14	C18	1.387235
C15	H29	1.083029
C15	C19	1.387076
C16	H31	1.090150
C16	H32	1.091100
C16	H30	1.089661
C17	H35	1.091176
C17	H34	1.089940
C17	H33	1.090236
C18	C20	1.388434
C18	H37	1.082361
C19	C20	1.388476
C19	H38	1.082349
C20	H39	1.082159
C22	H40	1.087311
C22	H41	1.092647
C22	H42	1.092698

Solvation input


CPCM Dielectric	-0.03704385Eh
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	-995.13172854	Eh
Nuclear Repulsion	1771.50704654	Eh
Electronic Energy	-2766.63877508	Eh
One Electron Energy	-4873.63327539	Eh
Two Electron Energy	2106.99450031	Eh
Potential Energy	-1985.91178165	Eh
Kinetic Energy	990.78005311	Eh
Virial Ratio	2.00439217
Dispersion correction	-0.018122813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43036	0.50158	0.07122
y	-11.06968	10.88344	-0.18624
z	-2.60758	3.06965	0.46207
μ [Debye]			1.27918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13172854	Eh
Final Single Point Energy	-995.14985135
CPCM Dielectric	-0.03704385	Eh
Nuclear Repulsion	1771.50704654	Eh
Dispersion correction	-0.018122813	Eh

Report data

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