Bifenazate_CONF1_octanol

Title:	Bifenazate_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344957
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_CONF1_octanol
O	2.236146	-1.462822	0.216382
O	2.482870	2.607623	-0.216355
O	1.805458	-3.093670	-1.286087
N	1.988468	0.405356	-1.605815
N	1.913730	-0.925758	-1.911334
C	-1.342907	1.004649	-0.066336
C	0.957261	0.963634	-0.848517
C	-0.316210	0.420291	-0.814949
C	-2.686641	0.391997	-0.032812
C	1.218951	2.141038	-0.124200
C	-1.062753	2.160500	0.650914
C	0.207822	2.724859	0.619944
C	2.147889	-2.357591	1.346525
C	-2.846436	-0.995486	-0.052159
C	-3.834698	1.185610	0.024827
C	2.970155	-1.719630	2.444552
C	0.696273	-2.542143	1.742268
C	-4.108955	-1.568668	-0.016955
C	-5.097020	0.612835	0.065537
C	-5.241233	-0.767699	0.043378
C	1.967474	-1.927195	-0.993559
C	2.854794	3.716518	0.576409
H	-0.522807	-0.469247	-1.397025
H	-1.822649	2.624658	1.266106
H	0.394855	3.618836	1.200075
H	2.587850	-3.319822	1.074968
H	2.918513	0.699560	-1.344711
H	-1.975588	-1.639636	-0.074246
H	-3.744727	2.264945	0.017323
H	2.570361	-0.744439	2.728247
H	2.956734	-2.356451	3.328882
H	4.010943	-1.592935	2.144029
H	0.105896	-2.990188	0.942609
H	0.239250	-1.591232	2.021625
H	0.634317	-3.207889	2.603956
H	1.690498	-1.170571	-2.864397
H	-4.206504	-2.646927	-0.026696
H	-5.971536	1.249886	0.104214
H	-6.226439	-1.215080	0.072459
H	2.294060	4.616242	0.309987
H	3.910124	3.895385	0.381707
H	2.724045	3.517689	1.643407

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	1.323550
O1	C13	1.444169
O2	C10	1.350439
O2	C22	1.412958
O3	C21	1.213460
N4	C7	1.395909
N4	H27	1.009809
N4	N5	1.367769
N5	C21	1.359439
N5	H36	1.009007
C6	C9	1.477189
C6	C8	1.398572
C6	C11	1.388858
C7	C10	1.406910
C7	C8	1.384947
C8	H23	1.082946
C9	C15	1.396846
C9	C14	1.396788
C10	C12	1.384550
C11	C12	1.390619
C11	H24	1.082287
C12	H25	1.082002
C13	C17	1.515870
C13	H26	1.092336
C13	C16	1.512871
C14	H28	1.083417
C14	C18	1.386986
C15	H29	1.083104
C15	C19	1.386790
C16	H30	1.091474
C16	H32	1.090690
C16	H31	1.089844
C17	H34	1.091395
C17	H35	1.090671
C17	H33	1.090295
C18	C20	1.388252
C18	H37	1.082706
C19	H38	1.082639
C19	C20	1.388223
C20	H39	1.082417
C22	H41	1.087945
C22	H40	1.093118
C22	H42	1.093212

Solvation input


CPCM Dielectric	-0.02961946Eh
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	-995.13855674	Eh
Nuclear Repulsion	1810.82305741	Eh
Electronic Energy	-2805.96161415	Eh
One Electron Energy	-4951.43791957	Eh
Two Electron Energy	2145.47630542	Eh
Potential Energy	-1985.91890612	Eh
Kinetic Energy	990.78034938	Eh
Virial Ratio	2.00439876
Dispersion correction	-0.020087842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.57111	-1.94029	0.63082
y	-0.61289	2.09857	1.48568
z	13.26841	-12.08658	1.18183
μ [Debye]			5.08482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13855674	Eh
Final Single Point Energy	-995.15864458
CPCM Dielectric	-0.02961946	Eh
Nuclear Repulsion	1810.82305741	Eh
Dispersion correction	-0.020087842	Eh

Report data

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