flupoxam_CONF375_octanol

Title:	flupoxam_CONF375_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371806
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF375_octanol
Cl	0.972546	-4.982949	-0.380227
F	2.005846	1.590078	0.930803
F	3.679822	0.855263	2.106358
F	3.752788	1.416483	-1.341841
F	5.336900	1.019029	0.060468
F	4.200480	2.843256	0.209719
O	2.083396	-1.157234	1.507800
O	-6.325898	1.939001	0.747307
N	-2.647014	-0.344676	-0.091134
N	-3.900033	-0.603078	0.280012
N	-3.618438	1.592883	0.011886
N	-6.570024	-0.304703	0.940162
C	-1.731224	-1.421837	-0.198860
C	0.349557	-2.466185	0.419918
C	-0.521885	-1.382564	0.474641
C	1.634678	-2.454057	1.213118
C	-2.485446	0.988790	-0.262002
C	-2.103299	-2.532089	-0.940794
C	-0.044890	-3.579848	-0.315597
C	2.795161	-0.575952	0.449902
C	-1.280356	1.678926	-0.722666
C	-1.252662	-3.619723	-0.994324
C	3.128642	0.838486	0.871492
C	-4.446664	0.585251	0.331527
C	-0.987408	2.928713	-0.178388
C	-0.480798	1.170114	-1.745155
C	4.122744	1.546995	-0.069418
C	0.094812	3.656093	-0.645555
C	0.597496	1.906144	-2.212209
C	0.888042	3.148525	-1.664823
C	-5.872477	0.807869	0.694618
H	-0.261522	-0.514028	1.065686
H	1.467491	-2.954834	2.170545
H	2.413595	-3.021538	0.692704
H	-3.047771	-2.556905	-1.467073
H	3.716203	-1.134549	0.240816
H	2.212392	-0.540836	-0.478121
H	-1.533130	-4.495862	-1.562639
H	-1.607035	3.331909	0.611971
H	-0.710868	0.217495	-2.204863
H	0.316511	4.622643	-0.212163
H	1.200265	1.511619	-3.019484
H	1.726408	3.723561	-2.035932
H	-6.153588	-1.219588	0.882475
H	-7.544850	-0.245349	1.189250

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.734372
F2	C23	1.352435
F3	C23	1.352396
F4	C27	1.331526
F5	C27	1.330336
F6	C27	1.328252
O7	C16	1.403544
O7	C20	1.401302
O8	C31	1.219765
N9	N10	1.332133
N9	C13	1.417939
N9	C17	1.354043
N10	C24	1.309040
N11	C24	1.342926
N11	C17	1.312865
N12	H45	1.007896
N12	H44	1.006857
N12	C31	1.335919
C13	C18	1.386205
C13	C15	1.384791
C14	C19	1.391695
C14	C16	1.510248
C14	C15	1.391632
C15	H32	1.082348
C16	H34	1.095252
C16	H33	1.093341
C17	C21	1.463127
C18	H35	1.081486
C18	C22	1.381809
C19	C22	1.385992
C20	H37	1.096394
C20	H36	1.097299
C20	C23	1.513137
C21	C25	1.394283
C21	C26	1.394154
C22	H38	1.081325
C23	C27	1.541277
C24	C31	1.488065
C25	H39	1.082207
C25	C28	1.385109
C26	H40	1.082472
C26	C29	1.386578
C28	H41	1.082219
C28	C30	1.387713
C29	H42	1.081977
C29	C30	1.388366
C30	H43	1.082241

Solvation input


CPCM Dielectric	-0.04686141Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57454141	Eh
Nuclear Repulsion	3393.35772967	Eh
Electronic Energy	-5454.93227108	Eh
One Electron Energy	-9583.71652160	Eh
Two Electron Energy	4128.78425052	Eh
Potential Energy	-4116.44016197	Eh
Kinetic Energy	2054.86562056	Eh
Virial Ratio	2.00326490
Dispersion correction	-0.026198339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.26499	27.96962	1.70462
y	-3.50925	0.18301	-3.32624
z	-5.23306	4.06430	-1.16876
μ [Debye]			9.95387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57454141	Eh
Final Single Point Energy	-2061.60073975
CPCM Dielectric	-0.04686141	Eh
Nuclear Repulsion	3393.35772967	Eh
Dispersion correction	-0.026198339	Eh

Report data

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