Bifenazate_CONF75_octanol

Title:	Bifenazate_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344889
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_CONF75_octanol
O	2.163253	-2.452405	1.028929
O	2.269983	3.100660	-0.842883
O	2.363275	-1.160591	-0.814655
N	2.174542	1.029106	0.820816
N	2.242712	-0.260332	1.264663
C	-1.381618	1.226534	-0.238063
C	1.004590	1.428985	0.172079
C	-0.208441	0.796979	0.388602
C	-2.653611	0.516839	0.003867
C	1.051340	2.539597	-0.689722
C	-1.315318	2.319274	-1.091449
C	-0.106721	2.970693	-1.314907
C	2.087870	-3.669112	0.251394
C	-3.855828	1.217454	0.120865
C	-2.685544	-0.874426	0.122177
C	2.523851	-4.784923	1.175157
C	0.677598	-3.864164	-0.269841
C	-5.049774	0.548902	0.347155
C	-3.878833	-1.543200	0.349688
C	-5.067258	-0.834487	0.463342
C	2.258023	-1.296198	0.383934
C	2.420397	4.141341	-1.786507
H	-0.251836	-0.040209	1.074239
H	-2.198866	2.662600	-1.614182
H	-0.085907	3.810524	-1.996731
H	2.787860	-3.598930	-0.584255
H	3.035153	1.350041	0.401421
H	-3.856650	2.298688	0.055217
H	-1.770742	-1.444994	0.014592
H	1.853177	-4.886707	2.030216
H	2.516804	-5.730412	0.632606
H	3.537010	-4.625713	1.546234
H	-0.040466	-3.924984	0.550187
H	0.620353	-4.796771	-0.832650
H	0.371703	-3.061372	-0.940797
H	2.091980	-0.420889	2.249031
H	-5.968913	1.113177	0.442452
H	-3.879965	-2.622868	0.430486
H	-5.999064	-1.355781	0.641836
H	2.147566	3.819910	-2.795391
H	3.473490	4.414510	-1.780957
H	1.830848	5.023084	-1.521468

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	1.327334
O1	C13	1.445897
O2	C10	1.350311
O2	C22	1.412823
O3	C21	1.210819
N4	N5	1.365393
N4	H27	1.009724
N4	C7	1.396263
N5	H36	1.008702
N5	C21	1.359756
C6	C9	1.476538
C6	C11	1.388072
C6	C8	1.397702
C7	C10	1.406537
C7	C8	1.384831
C8	H23	1.082989
C9	C14	1.396379
C9	C15	1.396651
C10	C12	1.384848
C11	C12	1.391038
C11	H24	1.082488
C12	H25	1.081958
C13	C17	1.516113
C13	H26	1.092346
C13	C16	1.512763
C14	H28	1.083225
C14	C18	1.386966
C15	H29	1.083506
C15	C19	1.386708
C16	H32	1.090659
C16	H30	1.091462
C16	H31	1.090120
C17	H35	1.090059
C17	H34	1.090773
C17	H33	1.091678
C18	H37	1.082730
C18	C20	1.388370
C19	H38	1.082688
C19	C20	1.388361
C20	H39	1.082529
C22	H41	1.087960
C22	H42	1.093291
C22	H40	1.093436

Solvation input


CPCM Dielectric	-0.03085097Eh
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	-995.13985744	Eh
Nuclear Repulsion	1769.95821063	Eh
Electronic Energy	-2765.09806808	Eh
One Electron Energy	-4870.22374009	Eh
Two Electron Energy	2105.12567201	Eh
Potential Energy	-1985.92514030	Eh
Kinetic Energy	990.78528286	Eh
Virial Ratio	2.00439507
Dispersion correction	-0.018478424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29273	-0.06993	0.22280
y	-11.31186	11.19873	-0.11314
z	-1.73285	2.20350	0.47065
μ [Debye]			1.35444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13985744	Eh
Final Single Point Energy	-995.15833587
CPCM Dielectric	-0.03085097	Eh
Nuclear Repulsion	1769.95821063	Eh
Dispersion correction	-0.018478424	Eh

Report data

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