Bifenazate_CONF256_water

Title:	Bifenazate_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344864
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_CONF256_water
O	2.275993	-1.932686	-0.187830
O	2.391003	2.975783	-0.359147
O	1.846455	-2.721687	1.882123
N	2.249082	0.526758	0.658635
N	2.167236	-0.520018	1.535344
C	-1.340880	1.185163	-0.043989
C	1.067562	1.160492	0.276317
C	-0.170413	0.548156	0.381099
C	-2.642718	0.498747	0.072077
C	1.145863	2.451865	-0.281132
C	-1.246144	2.462709	-0.576818
C	-0.010416	3.090982	-0.693691
C	2.065057	-3.229839	-0.795336
C	-3.793128	1.204078	0.431075
C	-2.756608	-0.871058	-0.175938
C	0.583857	-3.439728	-1.038249
C	2.870658	-3.230225	-2.075239
C	-5.017203	0.561139	0.539730
C	-3.980668	-1.514214	-0.066877
C	-5.116969	-0.801413	0.291967
C	2.072876	-1.807346	1.111975
C	2.535641	4.287831	-0.870591
H	-0.246876	-0.434691	0.827995
H	-2.129492	2.979236	-0.928443
H	0.031258	4.083974	-1.120486
H	2.449413	-4.002394	-0.126449
H	3.033825	1.131209	0.850523
H	-3.728922	2.263075	0.648005
H	-1.884912	-1.440166	-0.476775
H	0.425838	-4.410065	-1.509435
H	0.009859	-3.427621	-0.111668
H	0.184238	-2.673864	-1.704985
H	3.930058	-3.061420	-1.880853
H	2.517844	-2.467801	-2.771268
H	2.773528	-4.199529	-2.563281
H	1.837063	-0.337703	2.476702
H	-5.893936	1.126431	0.828036
H	-4.047063	-2.574971	-0.271331
H	-6.071705	-1.303325	0.377797
H	3.596616	4.521131	-0.825273
H	1.988360	5.020554	-0.272498
H	2.204259	4.357202	-1.909547

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	1.321537
O1	C13	1.447813
O2	C10	1.353126
O2	C22	1.415615
O3	C21	1.216723
N4	H27	1.008962
N4	C7	1.394193
N4	N5	1.367866
N5	H36	1.014104
N5	C21	1.358440
C6	C9	1.476286
C6	C8	1.398739
C6	C11	1.387446
C7	C10	1.408732
C7	C8	1.385105
C8	H23	1.082382
C9	C14	1.396358
C9	C15	1.396728
C10	C12	1.384072
C11	C12	1.391190
C11	H24	1.082009
C12	H25	1.081630
C13	C16	1.515590
C13	C17	1.512331
C13	H26	1.091779
C14	H28	1.082892
C14	C18	1.386916
C15	H29	1.083624
C15	C19	1.387035
C16	H31	1.090033
C16	H32	1.091229
C16	H30	1.090202
C17	H35	1.089573
C17	H33	1.090234
C17	H34	1.090974
C18	H37	1.082283
C18	C20	1.388484
C19	C20	1.388537
C19	H38	1.082319
C20	H39	1.082037
C22	H40	1.087267
C22	H42	1.092729
C22	H41	1.092756

Solvation input


CPCM Dielectric	-0.03797959Eh
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	-995.13032328	Eh
Nuclear Repulsion	1777.84530633	Eh
Electronic Energy	-2772.97562961	Eh
One Electron Energy	-4885.65516367	Eh
Two Electron Energy	2112.67953406	Eh
Potential Energy	-1985.90723134	Eh
Kinetic Energy	990.77690806	Eh
Virial Ratio	2.00439394
Dispersion correction	-0.018829554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90776	-0.63734	0.27042
y	-4.51707	6.24173	1.72465
z	-9.74337	8.83972	-0.90365
μ [Debye]			4.99651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13032328	Eh
Final Single Point Energy	-995.14915284
CPCM Dielectric	-0.03797959	Eh
Nuclear Repulsion	1777.84530633	Eh
Dispersion correction	-0.018829554	Eh

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