Bifenazate_CONF147_octanol

Title:	Bifenazate_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344943
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_CONF147_octanol
O	2.178132	-2.757084	0.072848
O	2.284715	2.991334	-0.814974
O	2.436764	-0.743707	1.066605
N	1.994472	0.414115	-1.373248
N	2.028617	-0.932609	-1.156243
C	-1.442654	1.258294	-0.244198
C	0.894925	1.122666	-0.888087
C	-0.343656	0.529409	-0.707741
C	-2.753945	0.602328	-0.068963
C	1.045155	2.493445	-0.608361
C	-1.273287	2.607310	0.037443
C	-0.038279	3.220608	-0.145263
C	2.375500	-3.469862	1.314644
C	-3.219362	-0.332021	-0.996483
C	-3.565639	0.907904	1.025274
C	1.089343	-3.487629	2.117022
C	2.841577	-4.857235	0.930769
C	-4.457773	-0.936149	-0.838080
C	-4.803560	0.303381	1.184409
C	-5.256474	-0.620756	0.252723
C	2.229294	-1.431040	0.091464
C	2.545393	4.329916	-0.446238
H	-0.454186	-0.529036	-0.908571
H	-2.107463	3.204749	0.382134
H	0.058784	4.274758	0.078735
H	3.161879	-2.970462	1.885743
H	2.888810	0.861105	-1.233567
H	-2.618757	-0.574127	-1.864891
H	-3.218541	1.611908	1.771662
H	1.246962	-4.034875	3.047194
H	0.756870	-2.483788	2.381061
H	0.287894	-3.984514	1.567598
H	2.084995	-5.389077	0.351106
H	3.041536	-5.437796	1.831180
H	3.763059	-4.822245	0.348220
H	1.855728	-1.540691	-1.942529
H	-4.802927	-1.649824	-1.575581
H	-5.413210	0.550578	2.044299
H	-6.223385	-1.091623	0.375599
H	2.360826	4.503847	0.617388
H	1.953338	5.038817	-1.031279
H	3.599275	4.507162	-0.650560

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	1.327161
O1	C13	1.445359
O2	C10	1.351699
O2	C22	1.412700
O3	C21	1.210938
N4	N5	1.364523
N4	H27	1.009530
N4	C7	1.395145
N5	C21	1.358484
N5	H36	1.008910
C6	C8	1.397835
C6	C11	1.388471
C6	C9	1.476646
C7	C10	1.407072
C7	C8	1.385121
C8	H23	1.082984
C9	C15	1.396273
C9	C14	1.396393
C10	C12	1.384578
C11	C12	1.390957
C11	H24	1.082402
C12	H25	1.082048
C13	C16	1.516023
C13	H26	1.092679
C13	C17	1.513074
C14	H28	1.083270
C14	C18	1.386984
C15	H29	1.083141
C15	C19	1.386802
C16	H30	1.090661
C16	H32	1.091367
C16	H31	1.089932
C17	H35	1.090741
C17	H33	1.091458
C17	H34	1.089851
C18	C20	1.388253
C18	H37	1.082761
C19	C20	1.388236
C19	H38	1.082677
C20	H39	1.082465
C22	H42	1.088040
C22	H40	1.093443
C22	H41	1.093317

Solvation input


CPCM Dielectric	-0.03084687Eh
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	-995.14020820	Eh
Nuclear Repulsion	1754.21187961	Eh
Electronic Energy	-2749.35208781	Eh
One Electron Energy	-4838.95008946	Eh
Two Electron Energy	2089.59800165	Eh
Potential Energy	-1985.92589945	Eh
Kinetic Energy	990.78569124	Eh
Virial Ratio	2.00439501
Dispersion correction	-0.017532159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.25716	-1.89256	0.36461
y	-9.44175	9.08514	-0.35661
z	6.91336	-7.30575	-0.39240
μ [Debye]			1.63563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1402082	Eh
Final Single Point Energy	-995.15774036
CPCM Dielectric	-0.03084687	Eh
Nuclear Repulsion	1754.21187961	Eh
Dispersion correction	-0.017532159	Eh

Report data

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