Bifenazate_CONF36_octanol

Title:	Bifenazate_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344902
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_CONF36_octanol
O	2.267887	-1.416436	-0.359176
O	2.523310	2.487993	0.319443
O	1.687481	-3.180190	0.928704
N	2.004002	0.243485	1.646483
N	1.935041	-1.113782	1.813215
C	-1.330682	0.959480	0.172781
C	0.973866	0.860081	0.932889
C	-0.311570	0.344541	0.904811
C	-2.685976	0.373940	0.149413
C	1.249942	2.045728	0.229073
C	-1.035441	2.118258	-0.532685
C	0.244769	2.660736	-0.498738
C	2.084612	-2.134932	-1.597144
C	-3.267491	-0.137043	1.311225
C	-3.416418	0.314249	-1.038930
C	0.638195	-2.020642	-2.036650
C	3.044595	-1.513916	-2.588273
C	-4.539373	-0.690232	1.285690
C	-4.688224	-0.238746	-1.064765
C	-5.255515	-0.743638	0.097438
C	1.935052	-2.002247	0.781881
C	2.902947	3.615126	-0.442813
H	-0.524715	-0.574410	1.437365
H	-1.804856	2.625751	-1.100328
H	0.440614	3.568776	-1.053528
H	2.348083	-3.183928	-1.445595
H	2.933733	0.563312	1.417166
H	-2.729317	-0.084752	2.250004
H	-2.977473	0.684086	-1.957689
H	-0.047566	-2.443127	-1.301116
H	0.360428	-0.979402	-2.210852
H	0.492698	-2.566514	-2.969440
H	2.953775	-2.017676	-3.550548
H	4.079812	-1.613252	-2.259378
H	2.830202	-0.454897	-2.743728
H	1.651759	-1.453474	2.720435
H	-4.975113	-1.074041	2.199546
H	-5.233545	-0.283568	-1.999008
H	-6.247605	-1.176158	0.077169
H	2.767887	3.447324	-1.514793
H	3.960324	3.779498	-0.246120
H	2.350808	4.512077	-0.149905

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	1.325128
O1	C13	1.443049
O2	C10	1.351011
O2	C22	1.412653
O3	C21	1.212600
N4	C7	1.396634
N4	H27	1.009592
N4	N5	1.369207
N5	C21	1.361257
N5	H36	1.009300
C6	C8	1.397357
C6	C9	1.476558
C6	C11	1.388386
C7	C10	1.406177
C7	C8	1.385249
C8	H23	1.083289
C9	C14	1.396091
C9	C15	1.396162
C10	C12	1.385033
C11	C12	1.390817
C11	H24	1.082482
C12	H25	1.081981
C13	C16	1.516031
C13	H26	1.092143
C13	C17	1.513131
C14	H28	1.083361
C14	C18	1.387211
C15	H29	1.083314
C15	C19	1.387069
C16	H30	1.090767
C16	H31	1.091642
C16	H32	1.090524
C17	H35	1.091628
C17	H33	1.089952
C17	H34	1.090740
C18	C20	1.388400
C18	H37	1.082733
C19	H38	1.082679
C19	C20	1.388327
C20	H39	1.082463
C22	H41	1.088004
C22	H42	1.093240
C22	H40	1.093407

Solvation input


CPCM Dielectric	-0.02954037Eh
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	-995.13801181	Eh
Nuclear Repulsion	1816.23011132	Eh
Electronic Energy	-2811.36812313	Eh
One Electron Energy	-4962.32938624	Eh
Two Electron Energy	2150.96126311	Eh
Potential Energy	-1985.92189366	Eh
Kinetic Energy	990.78388185	Eh
Virial Ratio	2.00439463
Dispersion correction	-0.020232023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.59431	-2.01638	0.57793
y	1.08996	0.49315	1.58311
z	-13.53465	12.45869	-1.07596
μ [Debye]			5.08228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13801181	Eh
Final Single Point Energy	-995.15824383
CPCM Dielectric	-0.02954037	Eh
Nuclear Repulsion	1816.23011132	Eh
Dispersion correction	-0.020232023	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License