Bifenazate_CONF18_octanol

Title:	Bifenazate_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344937
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_CONF18_octanol
O	2.075837	-1.482762	-0.135682
O	2.471972	2.555816	0.160257
O	1.609402	-3.068499	1.403504
N	1.886666	0.431267	1.640329
N	1.776810	-0.889699	1.979038
C	-1.390480	1.045277	-0.001285
C	0.888764	0.985821	0.837570
C	-0.398630	0.476845	0.803413
C	-2.747812	0.463653	-0.031535
C	1.198647	2.116499	0.060283
C	-1.063025	2.152871	-0.772675
C	0.221409	2.685054	-0.739529
C	2.031836	-2.409655	-1.241831
C	-3.877201	1.279289	-0.129076
C	-2.936817	-0.918756	0.033814
C	1.618792	-1.592531	-2.447239
C	3.383729	-3.070346	-1.410310
C	-5.151139	0.731592	-0.161370
C	-4.210610	-1.466435	0.006470
C	-5.324818	-0.644015	-0.091700
C	1.805314	-1.914181	1.084920
C	2.897908	3.598021	-0.693369
H	-0.643600	-0.374008	1.426980
H	-1.795360	2.600394	-1.432199
H	0.447954	3.539017	-1.364181
H	1.270555	-3.166786	-1.041110
H	2.829571	0.699152	1.397043
H	-3.762959	2.355991	-0.160595
H	-2.079515	-1.578805	0.089015
H	0.644299	-1.126041	-2.295106
H	2.345499	-0.809351	-2.670149
H	1.544430	-2.238505	-3.322106
H	4.164262	-2.330830	-1.598090
H	3.357384	-3.752314	-2.260971
H	3.663058	-3.652569	-0.531800
H	1.536531	-1.105059	2.934989
H	-6.011784	1.384658	-0.231356
H	-4.331437	-2.541316	0.054212
H	-6.319124	-1.071165	-0.114421
H	3.952249	3.760847	-0.479979
H	2.357155	4.529278	-0.505333
H	2.790989	3.330513	-1.748044

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	C13	1.443826
O1	C21	1.322564
O2	C22	1.412901
O2	C10	1.350685
O3	C21	1.213395
N4	N5	1.368117
N4	H27	1.009961
N4	C7	1.395622
N5	H36	1.008938
N5	C21	1.360082
C6	C11	1.388897
C6	C9	1.477008
C6	C8	1.398006
C7	C10	1.406640
C7	C8	1.384777
C8	H23	1.082957
C9	C15	1.396799
C9	C14	1.396530
C10	C12	1.384900
C11	C12	1.390715
C11	H24	1.082388
C12	H25	1.082019
C13	H26	1.092284
C13	C16	1.513706
C13	C17	1.514105
C14	C18	1.387059
C14	H28	1.083204
C15	H29	1.083364
C15	C19	1.386812
C16	H32	1.090048
C16	H31	1.091404
C16	H30	1.091052
C17	H34	1.090596
C17	H33	1.091502
C17	H35	1.090316
C18	H37	1.082637
C18	C20	1.388277
C19	C20	1.388334
C19	H38	1.082704
C20	H39	1.082413
C22	H40	1.087972
C22	H42	1.093312
C22	H41	1.093166

Solvation input


CPCM Dielectric	-0.02953336Eh
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	-995.13842147	Eh
Nuclear Repulsion	1802.54023295	Eh
Electronic Energy	-2797.67865442	Eh
One Electron Energy	-4934.89722758	Eh
Two Electron Energy	2137.21857316	Eh
Potential Energy	-1985.92260315	Eh
Kinetic Energy	990.78418168	Eh
Virial Ratio	2.00439474
Dispersion correction	-0.019521694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.76318	-5.01114	0.75203
y	-1.63123	3.03159	1.40035
z	-13.00614	11.78859	-1.21755
μ [Debye]			5.08929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13842147	Eh
Final Single Point Energy	-995.15794317
CPCM Dielectric	-0.02953336	Eh
Nuclear Repulsion	1802.54023295	Eh
Dispersion correction	-0.019521694	Eh

Report data

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