Bifenazate_CONF40_octanol

Title:	Bifenazate_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344900
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_CONF40_octanol
O	2.257150	-1.556136	0.320442
O	2.488036	2.623152	-0.289589
O	1.587869	-3.147891	-1.135946
N	2.021428	0.315718	-1.507326
N	1.907528	-1.013521	-1.802560
C	-1.340882	1.036943	-0.093136
C	0.976801	0.930497	-0.818126
C	-0.298380	0.391807	-0.766271
C	-2.690371	0.437531	-0.063106
C	1.223085	2.162933	-0.183981
C	-1.076169	2.244965	0.536520
C	0.197077	2.803653	0.489230
C	2.123796	-2.421058	1.470597
C	-3.211681	-0.214918	-1.182526
C	-3.480728	0.509226	1.086149
C	3.208667	-2.011096	2.442166
C	0.730148	-2.269076	2.045758
C	-4.479354	-0.777132	-1.153954
C	-4.749929	-0.049441	1.113948
C	-5.255430	-0.696341	-0.005599
C	1.886163	-2.003306	-0.868343
C	2.821199	3.836318	0.353092
H	-0.491697	-0.560307	-1.244604
H	-1.863064	2.781193	1.051136
H	0.367931	3.751510	0.982298
H	2.288966	-3.455452	1.161844
H	2.953505	0.590612	-1.234552
H	-2.630347	-0.267883	-2.095099
H	-3.094000	0.989239	1.976853
H	3.090507	-0.975301	2.767083
H	3.164383	-2.645596	3.327621
H	4.201023	-2.126075	2.003339
H	0.623338	-2.901263	2.928160
H	-0.038422	-2.570848	1.332358
H	0.537036	-1.237202	2.346182
H	1.614079	-1.252629	-2.738493
H	-4.864450	-1.273301	-2.035985
H	-5.342211	0.012996	2.018185
H	-6.244975	-1.134542	0.016940
H	3.875051	4.014466	0.149966
H	2.678164	3.779121	1.435564
H	2.243279	4.677929	-0.038292

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	1.323179
O1	C13	1.445244
O2	C10	1.350206
O2	C22	1.412731
O3	C21	1.212710
N4	C7	1.394344
N4	H27	1.009326
N4	N5	1.366387
N5	C21	1.361210
N5	H36	1.009582
C6	C11	1.387752
C6	C9	1.476928
C6	C8	1.398614
C7	C10	1.407727
C7	C8	1.385266
C8	H23	1.082910
C9	C15	1.396636
C9	C14	1.396623
C10	C12	1.384351
C11	C12	1.391231
C11	H24	1.082393
C12	H25	1.082007
C13	C17	1.515310
C13	H26	1.092053
C13	C16	1.512931
C14	H28	1.083302
C14	C18	1.387046
C15	C19	1.386994
C15	H29	1.083201
C16	H30	1.091973
C16	H32	1.091128
C16	H31	1.090221
C17	H35	1.091930
C17	H33	1.090735
C17	H34	1.091195
C18	C20	1.388359
C18	H37	1.082803
C19	H38	1.082747
C19	C20	1.388307
C20	H39	1.082464
C22	H40	1.087934
C22	H42	1.093381
C22	H41	1.093378

Solvation input


CPCM Dielectric	-0.02967282Eh
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	-995.13877362	Eh
Nuclear Repulsion	1801.22528501	Eh
Electronic Energy	-2796.36405863	Eh
One Electron Energy	-4932.34870870	Eh
Two Electron Energy	2135.98465007	Eh
Potential Energy	-1985.91481940	Eh
Kinetic Energy	990.77604579	Eh
Virial Ratio	2.00440334
Dispersion correction	-0.019368283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.09968	-2.41678	0.68290
y	-0.10783	1.64350	1.53567
z	13.01192	-11.93397	1.07794
μ [Debye]			5.07508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13877362	Eh
Final Single Point Energy	-995.1581419
CPCM Dielectric	-0.02967282	Eh
Nuclear Repulsion	1801.22528501	Eh
Dispersion correction	-0.019368283	Eh

Report data

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