Bifenazate_CONF286_octanol

Title:	Bifenazate_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344919
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_CONF286_octanol
O	2.308594	-1.995767	-0.125054
O	2.278112	2.900534	-0.042266
O	1.591928	-2.919153	1.804259
N	1.960263	0.415321	0.814196
N	1.768095	-0.685877	1.595457
C	-1.532755	1.262072	-0.132397
C	0.840448	1.111626	0.367097
C	-0.424658	0.547922	0.336466
C	-2.871085	0.637336	-0.144268
C	1.013600	2.430100	-0.099324
C	-1.345071	2.562911	-0.576874
C	-0.079723	3.141544	-0.561053
C	2.511792	-3.285757	-0.743841
C	-4.005616	1.376062	0.198004
C	-3.037184	-0.704536	-0.493485
C	2.432083	-3.046998	-2.235861
C	3.846663	-3.863776	-0.319131
C	-5.264136	0.793462	0.191773
C	-4.295705	-1.287730	-0.499143
C	-5.415414	-0.541985	-0.156102
C	1.870436	-1.955236	1.120887
C	2.526747	4.221079	-0.479624
H	-0.566490	-0.458264	0.710196
H	-2.176988	3.137660	-0.962982
H	0.034036	4.154419	-0.923975
H	1.703013	-3.955105	-0.441573
H	2.742880	0.978781	1.110360
H	-3.903039	2.412818	0.494293
H	-2.177886	-1.296858	-0.783778
H	3.224679	-2.380272	-2.579874
H	2.541079	-3.994927	-2.762972
H	1.470816	-2.618018	-2.521240
H	3.897101	-4.034705	0.756131
H	4.669663	-3.206397	-0.605027
H	4.001977	-4.825371	-0.809862
H	1.327449	-0.576170	2.501631
H	-6.128074	1.383644	0.470027
H	-4.401707	-2.327748	-0.780793
H	-6.397203	-0.997746	-0.159776
H	1.970961	4.958067	0.106384
H	2.285375	4.352328	-1.537842
H	3.591290	4.397405	-0.341148

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	1.321361
O1	C13	1.445082
O2	C22	1.413131
O2	C10	1.350390
O3	C21	1.213960
N4	H27	1.008806
N4	N5	1.363794
N4	C7	1.392381
N5	C21	1.359030
N5	H36	1.013586
C6	C11	1.387432
C6	C8	1.399186
C6	C9	1.477012
C7	C10	1.409221
C7	C8	1.385350
C8	H23	1.082682
C9	C15	1.396482
C9	C14	1.396434
C10	C12	1.383727
C11	C12	1.391464
C11	H24	1.082359
C12	H25	1.081928
C13	C16	1.513104
C13	C17	1.515376
C13	H26	1.092482
C14	C18	1.386843
C14	H28	1.083131
C15	C19	1.387091
C15	H29	1.083286
C16	H32	1.090642
C16	H31	1.090090
C16	H30	1.091365
C17	H34	1.091427
C17	H33	1.089931
C17	H35	1.090690
C18	H37	1.082649
C18	C20	1.388280
C19	C20	1.388366
C19	H38	1.082682
C20	H39	1.082424
C22	H40	1.093369
C22	H42	1.087896
C22	H41	1.093303

Solvation input


CPCM Dielectric	-0.03157609Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13885274	Eh
Nuclear Repulsion	1748.35857067	Eh
Electronic Energy	-2743.49742341	Eh
One Electron Energy	-4826.63258451	Eh
Two Electron Energy	2083.13516111	Eh
Potential Energy	-1985.91870291	Eh
Kinetic Energy	990.77985018	Eh
Virial Ratio	2.00439957
Dispersion correction	-0.017390780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.34768	-6.69189	0.65579
y	-4.61632	6.25297	1.63665
z	-8.46649	7.80538	-0.66111
μ [Debye]			4.78625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13885274	Eh
Final Single Point Energy	-995.15624352
CPCM Dielectric	-0.03157609	Eh
Nuclear Repulsion	1748.35857067	Eh
Dispersion correction	-0.017390780	Eh

Report data

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