Bifenazate_CONF24_water

Title:	Bifenazate_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344865
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_CONF24_water
O	2.258800	-1.471552	0.168574
O	2.496161	2.551350	-0.161061
O	1.552592	-3.063718	-1.273950
N	1.973612	0.398677	-1.641515
N	1.892494	-0.934474	-1.951638
C	-1.339344	0.960770	-0.054110
C	0.956675	0.938746	-0.850466
C	-0.320663	0.403575	-0.832254
C	-2.684140	0.351177	-0.044967
C	1.228240	2.083495	-0.080457
C	-1.050246	2.085834	0.707107
C	0.223880	2.643123	0.691799
C	2.061888	-2.278472	1.353565
C	-2.842430	-1.035249	-0.108645
C	-3.831744	1.143833	0.028093
C	3.331861	-2.185659	2.170482
C	0.844044	-1.744517	2.080049
C	-4.105050	-1.609185	-0.101696
C	-5.094470	0.569825	0.037880
C	-5.237819	-0.809595	-0.028300
C	1.863923	-1.918539	-1.011536
C	2.860866	3.646810	0.657236
H	-0.538681	-0.459109	-1.449281
H	-1.805450	2.530405	1.341986
H	0.419803	3.511638	1.306157
H	1.894935	-3.315312	1.059380
H	2.907964	0.683855	-1.387393
H	-1.970412	-1.676981	-0.146689
H	-3.740271	2.222510	0.057628
H	3.543369	-1.157812	2.468948
H	3.225807	-2.782109	3.076201
H	4.188794	-2.571267	1.617644
H	0.970198	-0.692083	2.341201
H	0.687962	-2.304235	3.002163
H	-0.058156	-1.844451	1.474345
H	1.539353	-1.168010	-2.868235
H	-4.202510	-2.686188	-0.146272
H	-5.969584	1.204653	0.087643
H	-6.222820	-1.257470	-0.022940
H	2.739787	3.418343	1.718910
H	2.284351	4.543554	0.417872
H	3.911548	3.844286	0.458712

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	1.447100
O1	C21	1.322265
O2	C10	1.353887
O2	C22	1.415151
O3	C21	1.215411
N4	C7	1.396995
N4	N5	1.371148
N4	H27	1.009415
N5	C21	1.361246
N5	H36	1.009652
C6	C9	1.476538
C6	C8	1.397743
C6	C11	1.388812
C7	C10	1.406098
C7	C8	1.385039
C8	H23	1.082810
C9	C15	1.396652
C9	C14	1.396885
C10	C12	1.385028
C11	C12	1.390756
C11	H24	1.082150
C12	H25	1.081730
C13	C16	1.512878
C13	H26	1.090622
C13	C17	1.515266
C14	H28	1.083366
C14	C18	1.386961
C15	H29	1.082951
C15	C19	1.387104
C16	H30	1.091003
C16	H31	1.089645
C16	H32	1.090256
C17	H34	1.089927
C17	H35	1.091251
C17	H33	1.091665
C18	C20	1.388487
C18	H37	1.082322
C19	H38	1.082270
C19	C20	1.388427
C20	H39	1.082057
C22	H41	1.092618
C22	H42	1.087355
C22	H40	1.092707

Solvation input


CPCM Dielectric	-0.03498593Eh
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	-995.12936970	Eh
Nuclear Repulsion	1817.68379334	Eh
Electronic Energy	-2812.81316304	Eh
One Electron Energy	-4965.19623663	Eh
Two Electron Energy	2152.38307359	Eh
Potential Energy	-1985.91156079	Eh
Kinetic Energy	990.78219109	Eh
Virial Ratio	2.00438762
Dispersion correction	-0.020572731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.61354	-3.00739	0.60615
y	0.02258	1.56350	1.58608
z	13.51954	-12.21142	1.30812
μ [Debye]			5.44814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1293697	Eh
Final Single Point Energy	-995.14994243
CPCM Dielectric	-0.03498593	Eh
Nuclear Repulsion	1817.68379334	Eh
Dispersion correction	-0.020572731	Eh

Report data

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