Bifenazate_CONF104_octanol

Title:	Bifenazate_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344954
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_CONF104_octanol
O	2.267534	-2.491945	1.064125
O	2.240460	3.048263	-0.807958
O	2.404218	-1.184892	-0.775311
N	2.075032	0.988780	0.858649
N	2.128157	-0.303200	1.295286
C	-1.457556	1.246495	-0.266810
C	0.924391	1.399823	0.182758
C	-0.303205	0.788395	0.375530
C	-2.753151	0.574348	-0.042964
C	1.008315	2.510794	-0.676553
C	-1.354942	2.340691	-1.115118
C	-0.130122	2.966684	-1.319603
C	2.379418	-3.708310	0.291488
C	-2.833077	-0.815257	0.069739
C	-3.933029	1.314417	0.060597
C	2.895636	-4.764606	1.243678
C	1.035150	-4.073066	-0.305757
C	-4.051881	-1.443805	0.277306
C	-5.151883	0.686267	0.267779
C	-5.217404	-0.696129	0.377592
C	2.273958	-1.330827	0.420032
C	2.424768	4.093948	-1.740099
H	-0.371166	-0.050675	1.056752
H	-2.223489	2.705886	-1.647981
H	-0.081795	3.808142	-1.997960
H	3.110320	-3.553735	-0.505641
H	2.945409	1.307490	0.457093
H	-1.936621	-1.416089	-0.026625
H	-3.896822	2.395223	-0.000906
H	3.036765	-5.701815	0.705036
H	3.858072	-4.482622	1.672188
H	2.193565	-4.950047	2.058495
H	1.128538	-4.996151	-0.879152
H	0.664055	-3.304466	-0.983864
H	0.288161	-4.236936	0.473156
H	2.028178	-0.467873	2.285824
H	-4.091087	-2.523029	0.354107
H	-6.052638	1.281113	0.351818
H	-6.168609	-1.186484	0.540626
H	1.847679	4.984244	-1.476058
H	2.161267	3.786258	-2.755691
H	3.482601	4.346915	-1.716002

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	1.327815
O1	C13	1.445348
O2	C10	1.350674
O2	C22	1.412910
O3	C21	1.211243
N4	N5	1.364803
N4	H27	1.010138
N4	C7	1.396338
N5	H36	1.009098
N5	C21	1.357698
C6	C11	1.388316
C6	C8	1.398207
C6	C9	1.476636
C7	C10	1.407024
C7	C8	1.384918
C8	H23	1.082922
C9	C14	1.396457
C9	C15	1.396617
C10	C12	1.384698
C11	C12	1.390635
C11	H24	1.082444
C12	H25	1.081922
C13	H26	1.092486
C13	C17	1.515521
C13	C16	1.512914
C14	C18	1.386953
C14	H28	1.083475
C15	C19	1.386759
C15	H29	1.083160
C16	H30	1.090144
C16	H31	1.090605
C16	H32	1.091430
C17	H33	1.090683
C17	H34	1.090086
C17	H35	1.091582
C18	H37	1.082663
C18	C20	1.388352
C19	H38	1.082711
C19	C20	1.388298
C20	H39	1.082506
C22	H42	1.087926
C22	H40	1.093333
C22	H41	1.093404

Solvation input


CPCM Dielectric	-0.03081262Eh
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	-995.14031898	Eh
Nuclear Repulsion	1756.69474523	Eh
Electronic Energy	-2751.83506421	Eh
One Electron Energy	-4843.76868421	Eh
Two Electron Energy	2091.93362000	Eh
Potential Energy	-1985.92117300	Eh
Kinetic Energy	990.78085403	Eh
Virial Ratio	2.00440003
Dispersion correction	-0.017847635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.90959	-1.52754	0.38205
y	-11.52034	11.40815	-0.11219
z	-1.71606	2.22597	0.50991
μ [Debye]			1.64445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.14031898	Eh
Final Single Point Energy	-995.15816661
CPCM Dielectric	-0.03081262	Eh
Nuclear Repulsion	1756.69474523	Eh
Dispersion correction	-0.017847635	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License