flupoxam_CONF358_octanol

Title:	flupoxam_CONF358_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371813
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_CONF358_octanol
Cl	1.690270	-4.185317	-1.945748
F	4.924765	0.099048	3.331161
F	4.342808	1.243972	1.569696
F	3.044601	1.741950	4.031917
F	2.098682	-0.182729	3.834521
F	1.816247	1.324188	2.318865
O	2.661654	-0.888400	0.814964
O	-3.008173	1.796771	3.088705
N	-1.921828	0.242071	-0.521840
N	-2.065681	0.544536	0.766987
N	-3.402114	1.822789	-0.482344
N	-4.347398	3.099137	1.804499
C	-1.054300	-0.813895	-0.895819
C	1.072837	-1.908754	-0.621583
C	0.204228	-0.869864	-0.317075
C	2.421952	-2.023982	0.027691
C	-2.727156	1.026177	-1.277266
C	-1.477401	-1.784114	-1.788304
C	0.643146	-2.867366	-1.536121
C	3.753222	-1.037450	1.672221
C	-2.836960	1.015491	-2.736822
C	-0.611335	-2.811817	-2.118717
C	3.943661	0.266590	2.415546
C	-2.963160	1.495018	0.747183
C	-1.714717	0.936751	-3.560109
C	-4.103956	1.131459	-3.306273
C	2.697842	0.797251	3.161969
C	-1.865730	0.960827	-4.937688
C	-4.248589	1.149904	-4.684212
C	-3.130454	1.062025	-5.502146
C	-3.436024	2.143081	1.999138
H	0.499300	-0.100453	0.381208
H	2.446803	-2.934075	0.642821
H	3.205256	-2.134771	-0.733303
H	-2.469719	-1.761206	-2.216964
H	3.602571	-1.850109	2.393053
H	4.684854	-1.249750	1.129611
H	-0.924465	-3.577311	-2.815274
H	-0.721634	0.876797	-3.133830
H	-4.977028	1.197743	-2.669991
H	-0.990981	0.906731	-5.572225
H	-5.236372	1.232768	-5.118321
H	-3.243892	1.077596	-6.578399
H	-4.662064	3.346802	0.880411
H	-4.731891	3.597951	2.591247

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	1.732414
F2	C23	1.352400
F3	C23	1.352796
F4	C27	1.330228
F5	C27	1.331045
F6	C27	1.328795
O7	C16	1.402427
O7	C20	1.395932
O8	C31	1.220714
N9	C13	1.416873
N9	C17	1.354269
N9	N10	1.331636
N10	C24	1.307393
N11	C24	1.346050
N11	C17	1.312273
N12	H44	1.007120
N12	C31	1.335114
N12	H45	1.007781
C13	C18	1.384510
C13	C15	1.386351
C14	C16	1.501648
C14	C19	1.392821
C14	C15	1.387984
C15	H32	1.080120
C16	H33	1.098759
C16	H34	1.097703
C17	C21	1.463720
C18	H35	1.081189
C18	C22	1.383986
C19	C22	1.384278
C20	H36	1.096681
C20	H37	1.098834
C20	C23	1.513050
C21	C26	1.393916
C21	C25	1.394070
C22	H38	1.081306
C23	C27	1.546226
C24	C31	1.486936
C25	C28	1.386041
C25	H39	1.082369
C26	C29	1.385632
C26	H40	1.082360
C28	H41	1.082012
C28	C30	1.388661
C29	H42	1.082142
C29	C30	1.388152
C30	H43	1.082327

Solvation input


CPCM Dielectric	-0.04489543Eh
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	-2061.57725655	Eh
Nuclear Repulsion	3277.12741275	Eh
Electronic Energy	-5338.70466930	Eh
One Electron Energy	-9353.00611071	Eh
Two Electron Energy	4014.30144141	Eh
Potential Energy	-4116.44642445	Eh
Kinetic Energy	2054.86916790	Eh
Virial Ratio	2.00326448
Dispersion correction	-0.022279856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.04546	29.70339	-0.34207
y	0.46928	-1.53465	-1.06536
z	-30.85910	27.39669	-3.46241
μ [Debye]			9.24890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57725655	Eh
Final Single Point Energy	-2061.59953641
CPCM Dielectric	-0.04489543	Eh
Nuclear Repulsion	3277.12741275	Eh
Dispersion correction	-0.022279856	Eh

Report data

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