Bifenazate_CONF48_water

Title:	Bifenazate_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344820
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_CONF48_water
O	2.103958	-1.416304	0.155906
O	2.416706	2.614858	-0.052677
O	1.737459	-2.996547	-1.417007
N	1.922342	0.514605	-1.602410
N	1.860332	-0.806415	-1.961455
C	-1.402448	0.989600	-0.004657
C	0.888864	1.021060	-0.808256
C	-0.384224	0.476822	-0.813722
C	-2.748509	0.383173	-0.033475
C	1.154338	2.131034	0.013413
C	-1.115876	2.070132	0.819229
C	0.152923	2.639234	0.824160
C	2.015559	-2.351446	1.255702
C	-3.487396	0.221563	1.140149
C	-3.313095	-0.046575	-1.236277
C	3.366511	-2.990943	1.492988
C	1.527049	-1.547612	2.440916
C	-4.749142	-0.354672	1.112108
C	-4.574820	-0.622280	-1.264602
C	-5.298380	-0.780319	-0.090211
C	1.888645	-1.837360	-1.078475
C	2.791478	3.643187	0.844616
H	-0.588145	-0.383765	-1.438766
H	-1.883239	2.496715	1.452017
H	0.342965	3.485820	1.470111
H	1.277414	-3.117266	1.009912
H	2.848049	0.790879	-1.306662
H	-3.064276	0.528911	2.088558
H	-2.769836	0.086398	-2.163714
H	4.119844	-2.240125	1.736253
H	3.300894	-3.683518	2.332275
H	3.706931	-3.555830	0.625220
H	0.556332	-1.093135	2.238873
H	2.231527	-0.758353	2.707720
H	1.415179	-2.202226	3.304818
H	1.652064	-1.016175	-2.926060
H	-5.300536	-0.479910	2.034982
H	-4.995986	-0.941930	-2.209008
H	-6.281674	-1.231578	-0.111457
H	2.219352	4.558610	0.676603
H	3.842346	3.849209	0.656152
H	2.673641	3.335286	1.886413

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	1.446325
O1	C21	1.321872
O2	C22	1.415291
O2	C10	1.353524
O3	C21	1.217036
N4	N5	1.370348
N4	H27	1.010311
N4	C7	1.398304
N5	H36	1.008879
N5	C21	1.357683
C6	C11	1.388690
C6	C8	1.397966
C6	C9	1.476640
C7	C8	1.384550
C7	C10	1.406293
C8	H23	1.082993
C9	C14	1.396232
C9	C15	1.396486
C10	C12	1.385067
C11	C12	1.390594
C11	H24	1.082238
C12	H25	1.081701
C13	H26	1.091674
C13	C16	1.513384
C13	C17	1.513117
C14	H28	1.083039
C14	C18	1.387385
C15	H29	1.083029
C15	C19	1.387151
C16	H31	1.090123
C16	H30	1.091062
C16	H32	1.089956
C17	H35	1.089661
C17	H34	1.091056
C17	H33	1.090716
C18	H37	1.082320
C18	C20	1.388672
C19	H38	1.082340
C19	C20	1.388420
C20	H39	1.082106
C22	H41	1.087330
C22	H42	1.092717
C22	H40	1.092500

Solvation input


CPCM Dielectric	-0.03581556Eh
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	-995.12971331	Eh
Nuclear Repulsion	1802.92013668	Eh
Electronic Energy	-2798.04984999	Eh
One Electron Energy	-4935.85414735	Eh
Two Electron Energy	2137.80429736	Eh
Potential Energy	-1985.91075882	Eh
Kinetic Energy	990.78104551	Eh
Virial Ratio	2.00438913
Dispersion correction	-0.019461219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16079	-4.54271	0.61808
y	-1.63649	3.12279	1.48630
z	13.24010	-11.87184	1.36826
μ [Debye]			5.36991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.12971331	Eh
Final Single Point Energy	-995.14917453
CPCM Dielectric	-0.03581556	Eh
Nuclear Repulsion	1802.92013668	Eh
Dispersion correction	-0.019461219	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License