flupoxam_CONF478_octanol

Title:	flupoxam_CONF478_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371779
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_CONF478_octanol
Cl	1.107344	-4.997907	-0.699632
F	4.019121	1.367189	0.191452
F	1.894226	1.663361	0.544664
F	4.355902	0.947007	2.920332
F	2.248462	1.312809	3.203303
F	3.509624	2.850369	2.368045
O	2.588841	-0.828940	-0.409280
O	-5.540403	2.497796	1.084082
N	-2.372407	-0.264378	-0.263211
N	-3.434799	-0.297762	0.536187
N	-3.240900	1.721599	-0.391873
N	-5.738780	0.387842	1.882311
C	-1.531270	-1.398241	-0.359940
C	0.684766	-2.333643	-0.502270
C	-0.155571	-1.235065	-0.396238
C	2.180712	-2.158510	-0.605930
C	-2.267988	0.961749	-0.833272
C	-2.099575	-2.660999	-0.400427
C	0.100177	-3.595696	-0.549546
C	2.779320	-0.494102	0.938228
C	-1.245302	1.375632	-1.796731
C	-1.272694	-3.766948	-0.488666
C	2.991272	1.004441	0.989600
C	-3.926170	0.910270	0.432552
C	-0.919345	0.582948	-2.896006
C	-0.599790	2.595063	-1.608928
C	3.285059	1.541545	2.400146
C	0.055371	1.002347	-3.786556
C	0.377227	3.007847	-2.501656
C	0.709685	2.210998	-3.588050
C	-5.146309	1.346571	1.164451
H	0.268720	-0.244082	-0.339716
H	2.693384	-2.833279	0.089876
H	2.504877	-2.439883	-1.611458
H	-3.172738	-2.789320	-0.367056
H	1.919274	-0.756729	1.565307
H	3.655481	-1.006965	1.352502
H	-1.702861	-4.758491	-0.521707
H	-1.430824	-0.356015	-3.065883
H	-0.853120	3.215574	-0.759065
H	0.302612	0.383218	-4.638723
H	0.882299	3.951861	-2.344474
H	1.475366	2.532470	-4.282306
H	-5.369687	-0.547375	1.928769
H	-6.562456	0.598298	2.422654

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	1.732947
F2	C23	1.350963
F3	C23	1.354863
F4	C27	1.330704
F5	C27	1.331133
F6	C27	1.328337
O7	C20	1.401491
O7	C16	1.404634
O8	C31	1.219462
N9	N10	1.329973
N9	C13	1.415102
N9	C17	1.356193
N10	C24	1.308253
N11	C24	1.344443
N11	C17	1.311016
N12	H44	1.006488
N12	C31	1.336228
N12	H45	1.007325
C13	C18	1.385340
C13	C15	1.385818
C14	C19	1.391674
C14	C16	1.509726
C14	C15	1.387185
C15	H32	1.079474
C16	H34	1.093316
C16	H33	1.096491
C17	C21	1.464732
C18	H35	1.081323
C18	C22	1.383706
C19	C22	1.384850
C20	H37	1.096499
C20	H36	1.096303
C20	C23	1.514330
C21	C25	1.393916
C21	C26	1.392468
C22	H38	1.081338
C23	C27	1.537671
C24	C31	1.488212
C25	C28	1.385296
C25	H39	1.082645
C26	H40	1.082348
C26	C29	1.386332
C28	C30	1.388657
C28	H41	1.081960
C29	H42	1.082112
C29	C30	1.387713
C30	H43	1.082406

Solvation input


CPCM Dielectric	-0.04707658Eh
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	-2061.57532274	Eh
Nuclear Repulsion	3372.11440935	Eh
Electronic Energy	-5433.68973209	Eh
One Electron Energy	-9541.51067526	Eh
Two Electron Energy	4107.82094316	Eh
Potential Energy	-4116.45926343	Eh
Kinetic Energy	2054.88394069	Eh
Virial Ratio	2.00325633
Dispersion correction	-0.024338274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.70393	23.13593	1.43201
y	-5.65693	1.94760	-3.70933
z	-17.54824	17.60228	0.05405
μ [Debye]			10.10751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57532274	Eh
Final Single Point Energy	-2061.59966101
CPCM Dielectric	-0.04707658	Eh
Nuclear Repulsion	3372.11440935	Eh
Dispersion correction	-0.024338274	Eh

Report data

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