Bifenazate_CONF338_water

Title:	Bifenazate_CONF338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344837
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_CONF338_water
O	2.253251	-2.562820	0.980551
O	2.175726	3.287240	-0.839119
O	2.464298	-1.757207	-1.122079
N	2.220085	0.750094	-0.070650
N	2.263250	-0.386651	0.685125
C	-1.445429	1.362453	-0.201711
C	0.982177	1.378406	-0.224453
C	-0.217395	0.720053	-0.012668
C	-2.708421	0.632374	0.023551
C	0.961326	2.721015	-0.648327
C	-1.446524	2.689223	-0.607738
C	-0.250476	3.363943	-0.830269
C	2.298320	-3.938907	0.537038
C	-3.800543	1.260970	0.625034
C	-2.843024	-0.702732	-0.363130
C	2.808444	-4.744802	1.711924
C	0.922536	-4.382502	0.083060
C	-4.989539	0.577244	0.830930
C	-4.032376	-1.386268	-0.158387
C	-5.111369	-0.749568	0.439964
C	2.329515	-1.594946	0.072234
C	2.230420	4.646422	-1.229453
H	-0.207460	-0.307152	0.329349
H	-2.379389	3.210720	-0.777982
H	-0.285595	4.395182	-1.154680
H	3.007422	-4.019786	-0.289540
H	2.991523	1.369772	0.126402
H	-3.715077	2.289456	0.953325
H	-2.017293	-1.208964	-0.848015
H	2.129635	-4.685617	2.563963
H	2.892222	-5.792219	1.423959
H	3.795882	-4.408527	2.029306
H	0.199661	-4.318524	0.897805
H	0.965283	-5.421319	-0.244912
H	0.554928	-3.788878	-0.753983
H	2.007245	-0.335245	1.664678
H	-5.821081	1.081772	1.305706
H	-4.118088	-2.417425	-0.475963
H	-6.039692	-1.282302	0.599245
H	1.756129	4.809546	-2.200329
H	3.284299	4.902246	-1.308562
H	1.763841	5.301963	-0.490128

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	1.329525
O1	C13	1.446496
O2	C10	1.353433
O2	C22	1.415178
O3	C21	1.212798
N4	N5	1.365741
N4	H27	1.008934
N4	C7	1.396727
N5	H36	1.013758
N5	C21	1.356467
C6	C8	1.398743
C6	C11	1.387508
C6	C9	1.476112
C7	C10	1.408085
C7	C8	1.384650
C8	H23	1.082693
C9	C14	1.396297
C9	C15	1.396477
C10	C12	1.383808
C11	H24	1.082210
C11	C12	1.391150
C12	H25	1.081633
C13	H26	1.092061
C13	C16	1.513291
C13	C17	1.515142
C14	C18	1.386934
C14	H28	1.082988
C15	H29	1.083151
C15	C19	1.386975
C16	H31	1.089507
C16	H30	1.090988
C16	H32	1.090342
C17	H33	1.091078
C17	H35	1.090030
C17	H34	1.090199
C18	H37	1.082323
C18	C20	1.388570
C19	H38	1.082352
C19	C20	1.388394
C20	H39	1.082109
C22	H42	1.092717
C22	H41	1.087366
C22	H40	1.092777

Solvation input


CPCM Dielectric	-0.04136349Eh
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	-995.13166122	Eh
Nuclear Repulsion	1739.17743698	Eh
Electronic Energy	-2734.30909821	Eh
One Electron Energy	-4808.55802093	Eh
Two Electron Energy	2074.24892272	Eh
Potential Energy	-1985.90711006	Eh
Kinetic Energy	990.77544883	Eh
Virial Ratio	2.00439677
Dispersion correction	-0.017323964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72170	-0.73172	-0.01002
y	-9.98831	10.77022	0.78191
z	3.32781	-1.73383	1.59398
μ [Debye]			4.51287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13166122	Eh
Final Single Point Energy	-995.14898519
CPCM Dielectric	-0.04136349	Eh
Nuclear Repulsion	1739.17743698	Eh
Dispersion correction	-0.017323964	Eh

Report data

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