Bifenazate_CONF270_water

Title:	Bifenazate_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344858
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_CONF270_water
O	2.270747	-1.895491	0.288505
O	2.396051	3.018082	-0.229740
O	1.807384	-2.927641	-1.665418
N	2.229100	0.446137	-0.856501
N	2.121456	-0.700642	-1.592768
C	-1.321437	1.181039	-0.033584
C	1.059060	1.127249	-0.518070
C	-0.175437	0.501142	-0.458278
C	-2.613899	0.472713	0.054131
C	1.155288	2.482947	-0.149930
C	-1.207725	2.518512	0.319446
C	0.021887	3.166303	0.255073
C	2.006577	-3.094138	1.056151
C	-3.490118	0.723298	1.112474
C	-2.987209	-0.471852	-0.904600
C	2.769643	-2.941771	2.352939
C	0.513495	-3.237129	1.278805
C	-4.699545	0.051477	1.209742
C	-4.197111	-1.143608	-0.807814
C	-5.058537	-0.885976	0.250456
C	2.043196	-1.926835	-1.015004
C	2.556778	4.389354	0.082132
H	-0.258997	-0.544779	-0.724696
H	-2.078538	3.080659	0.630962
H	0.074791	4.212380	0.525679
H	2.391077	-3.959023	0.511963
H	2.997039	1.025175	-1.160602
H	-3.214374	1.434797	1.880939
H	-2.334808	-0.673005	-1.745444
H	2.416963	-2.083679	2.927947
H	2.625462	-3.833421	2.962477
H	3.840209	-2.828284	2.179070
H	-0.034940	-3.356794	0.344109
H	0.111981	-2.370276	1.806616
H	0.317518	-4.120648	1.886576
H	1.775119	-0.635967	-2.543625
H	-5.358831	0.254843	2.043688
H	-4.469049	-1.867485	-1.565203
H	-6.000759	-1.412534	0.327629
H	1.967243	5.029117	-0.579260
H	3.610627	4.617196	-0.059032
H	2.286924	4.604722	1.118931

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	1.447695
O1	C21	1.323593
O2	C22	1.415445
O2	C10	1.353600
O3	C21	1.216659
N4	H27	1.008708
N4	C7	1.395508
N4	N5	1.367033
N5	H36	1.014032
N5	C21	1.357750
C6	C11	1.387946
C6	C9	1.476441
C6	C8	1.398550
C7	C10	1.408085
C7	C8	1.385485
C8	H23	1.082549
C9	C14	1.396654
C9	C15	1.396685
C10	C12	1.384052
C11	C12	1.391303
C11	H24	1.082297
C12	H25	1.081806
C13	C17	1.516349
C13	C16	1.512331
C13	H26	1.091791
C14	C18	1.386910
C14	H28	1.082961
C15	H29	1.083101
C15	C19	1.387259
C16	H32	1.090514
C16	H30	1.091485
C16	H31	1.089663
C17	H34	1.091436
C17	H35	1.090137
C17	H33	1.090301
C18	H37	1.082350
C18	C20	1.388497
C19	C20	1.388656
C19	H38	1.082398
C20	H39	1.082128
C22	H41	1.087399
C22	H42	1.092775
C22	H40	1.092835

Solvation input


CPCM Dielectric	-0.03786106Eh
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	-995.12981503	Eh
Nuclear Repulsion	1779.00017567	Eh
Electronic Energy	-2774.12999070	Eh
One Electron Energy	-4888.05643778	Eh
Two Electron Energy	2113.92644708	Eh
Potential Energy	-1985.89695960	Eh
Kinetic Energy	990.76714458	Eh
Virial Ratio	2.00440333
Dispersion correction	-0.018586694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64693	-0.42932	0.21761
y	-3.18600	5.02595	1.83995
z	10.07218	-9.40578	0.66639
μ [Debye]			5.00473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.12981503	Eh
Final Single Point Energy	-995.14840172
CPCM Dielectric	-0.03786106	Eh
Nuclear Repulsion	1779.00017567	Eh
Dispersion correction	-0.018586694	Eh

Report data

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