Bifenazate_CONF91_octanol

Title:	Bifenazate_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344885
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_CONF91_octanol
O	2.128949	-2.756733	-0.150125
O	2.317541	3.053819	-0.647146
O	2.431912	-0.826223	0.987883
N	2.027660	0.513524	-1.363032
N	2.058376	-0.846020	-1.248066
C	-1.401218	1.280488	-0.154246
C	0.933954	1.186956	-0.815826
C	-0.301148	0.580291	-0.658140
C	-2.703890	0.604692	0.012112
C	1.081151	2.541263	-0.464903
C	-1.237342	2.615899	0.188416
C	-0.003975	3.240627	0.036177
C	2.232370	-3.561257	1.046319
C	-2.777041	-0.709657	0.478313
C	-3.896126	1.266864	-0.288417
C	0.906481	-3.576612	1.780798
C	2.659722	-4.939280	0.591683
C	-4.001325	-1.341219	0.639274
C	-5.120676	0.636036	-0.126754
C	-5.179320	-0.670848	0.338099
C	2.219337	-1.437011	-0.036021
C	2.573072	4.371671	-0.206564
H	-0.420228	-0.455979	-0.949937
H	-2.061047	3.180331	0.606486
H	0.094680	4.277165	0.330323
H	3.008039	-3.139443	1.689621
H	2.925574	0.944397	-1.196537
H	-1.868670	-1.239968	0.737894
H	-3.866683	2.279924	-0.670773
H	0.990896	-4.195984	2.674711
H	0.603396	-2.580558	2.104188
H	0.113769	-3.995357	1.157932
H	2.790006	-5.584023	1.461168
H	3.610685	-4.908999	0.058487
H	1.912546	-5.400994	-0.056410
H	1.843909	-1.390328	-2.070283
H	-4.034594	-2.358133	1.009409
H	-6.032264	1.165810	-0.373225
H	-6.135143	-1.163182	0.464180
H	2.394336	4.484525	0.866270
H	1.972476	5.108208	-0.747070
H	3.624398	4.566750	-0.407279

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	1.327726
O1	C13	1.445487
O2	C10	1.350773
O2	C22	1.412849
O3	C21	1.211045
N4	C7	1.396115
N4	N5	1.364742
N4	H27	1.009763
N5	H36	1.009113
N5	C21	1.358025
C6	C8	1.397977
C6	C9	1.476932
C6	C11	1.388379
C7	C10	1.406756
C7	C8	1.385057
C8	H23	1.083135
C9	C15	1.396501
C9	C14	1.396498
C10	C12	1.384807
C11	C12	1.390919
C11	H24	1.082523
C12	H25	1.081973
C13	C17	1.512703
C13	H26	1.092441
C13	C16	1.515809
C14	H28	1.083397
C14	C18	1.386957
C15	H29	1.083214
C15	C19	1.386940
C16	H31	1.090213
C16	H32	1.091651
C16	H30	1.090792
C17	H33	1.090262
C17	H34	1.090663
C17	H35	1.091548
C18	C20	1.388444
C18	H37	1.082691
C19	H38	1.082775
C19	C20	1.388335
C20	H39	1.082537
C22	H42	1.087947
C22	H40	1.093460
C22	H41	1.093320

Solvation input


CPCM Dielectric	-0.03082481Eh
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	-995.14005124	Eh
Nuclear Repulsion	1762.47466922	Eh
Electronic Energy	-2757.61472046	Eh
One Electron Energy	-4855.32308590	Eh
Two Electron Energy	2097.70836544	Eh
Potential Energy	-1985.92130933	Eh
Kinetic Energy	990.78125809	Eh
Virial Ratio	2.00439935
Dispersion correction	-0.018103302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47382	-1.19721	0.27661
y	-9.86476	9.54218	-0.32258
z	6.16578	-6.57682	-0.41105
μ [Debye]			1.50273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.14005124	Eh
Final Single Point Energy	-995.15815455
CPCM Dielectric	-0.03082481	Eh
Nuclear Repulsion	1762.47466922	Eh
Dispersion correction	-0.018103302	Eh

Report data

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