flupoxam_CONF15_octanol

Title:	flupoxam_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371891
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_CONF15_octanol
Cl	1.072606	-4.935490	-0.318768
F	3.487986	1.860344	-0.689827
F	1.937481	1.856519	0.848105
F	3.661024	0.861874	2.655661
F	4.482757	2.567198	1.637843
F	5.178846	0.586778	1.148295
O	2.190505	-0.897474	1.094743
O	-6.419534	0.027468	1.276990
N	-2.638264	-0.363408	-0.189268
N	-3.845183	-0.543420	0.344315
N	-3.571217	1.589463	-0.255424
N	-6.139526	2.186235	0.638754
C	-1.728894	-1.449229	-0.238184
C	0.445041	-2.363062	0.249693
C	-0.455028	-1.305092	0.287250
C	1.827693	-2.228456	0.841441
C	-2.478978	0.928203	-0.560876
C	-2.148070	-2.650701	-0.784981
C	0.006933	-3.567974	-0.293065
C	2.652634	-0.212044	-0.035570
C	-1.311571	1.509642	-1.223751
C	-1.271618	-3.720442	-0.804066
C	3.023253	1.191669	0.390814
C	-4.370335	0.653014	0.287701
C	-0.933878	2.807613	-0.883726
C	-0.611646	0.827935	-2.218484
C	4.105289	1.299720	1.484682
C	0.140505	3.409508	-1.518146
C	0.460086	1.437577	-2.852497
C	0.842001	2.725150	-2.500998
C	-5.745743	0.919322	0.786083
H	-0.162883	-0.366359	0.740047
H	1.861862	-2.749105	1.802075
H	2.566026	-2.713266	0.191832
H	-3.144195	-2.759009	-1.192191
H	3.526376	-0.704240	-0.479550
H	1.893168	-0.124947	-0.824373
H	-1.586450	-4.667519	-1.220400
H	-1.477435	3.344631	-0.117186
H	-0.910994	-0.166892	-2.521854
H	0.430951	4.414568	-1.241434
H	0.994612	0.904470	-3.627779
H	1.680233	3.196711	-2.997047
H	-5.538659	2.878900	0.221767
H	-7.056622	2.473982	0.942047

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	1.733903
F2	C23	1.353103
F3	C23	1.352790
F4	C27	1.326753
F5	C27	1.331330
F6	C27	1.331904
O7	C16	1.402607
O7	C20	1.400352
O8	C31	1.220814
N9	C13	1.417164
N9	N10	1.331829
N9	C17	1.353412
N10	C24	1.307839
N11	C24	1.345552
N11	C17	1.312841
N12	C31	1.334856
N12	H45	1.007894
N12	H44	1.007325
C13	C15	1.385493
C13	C18	1.385002
C14	C19	1.392242
C14	C16	1.509971
C14	C15	1.389545
C15	H32	1.082402
C16	H33	1.093188
C16	H34	1.096434
C17	C21	1.462981
C18	H35	1.081580
C18	C22	1.383068
C19	C22	1.385302
C20	H36	1.096722
C20	H37	1.098446
C20	C23	1.513133
C21	C25	1.393915
C21	C26	1.394315
C22	H38	1.081392
C23	C27	1.542409
C24	C31	1.486961
C25	H39	1.082324
C25	C28	1.385303
C26	H40	1.082277
C26	C29	1.386451
C28	H41	1.082162
C28	C30	1.387963
C29	H42	1.082120
C29	C30	1.388256
C30	H43	1.082159

Solvation input


CPCM Dielectric	-0.04382871Eh
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	-2061.57725280	Eh
Nuclear Repulsion	3388.77169088	Eh
Electronic Energy	-5450.34894368	Eh
One Electron Energy	-9574.61276544	Eh
Two Electron Energy	4124.26382176	Eh
Potential Energy	-4116.44709050	Eh
Kinetic Energy	2054.86983769	Eh
Virial Ratio	2.00326416
Dispersion correction	-0.026102606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.48969	27.51174	2.02205
y	2.18321	-1.67194	0.51127
z	-14.64365	12.47272	-2.17093
μ [Debye]			7.65204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5772528	Eh
Final Single Point Energy	-2061.60335541
CPCM Dielectric	-0.04382871	Eh
Nuclear Repulsion	3388.77169088	Eh
Dispersion correction	-0.026102606	Eh

Report data

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