flupoxam_CONF19_octanol

Title:	flupoxam_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371867
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_CONF19_octanol
Cl	1.330438	-4.436832	-0.457347
F	4.055074	0.123840	2.040741
F	5.660869	0.316875	0.587359
F	4.288418	2.520042	0.531937
F	2.388843	1.517454	0.573306
F	3.638866	1.397378	-1.184455
O	2.552109	-1.259266	-0.187585
O	-6.750680	-0.288065	1.048899
N	-2.813982	-0.272475	-0.011440
N	-4.049619	-0.587574	0.368756
N	-3.875256	1.613553	0.037752
N	-6.549429	1.947543	0.727889
C	-1.822813	-1.277520	-0.091494
C	0.420098	-2.024232	0.375180
C	-0.576110	-1.062956	0.471563
C	1.782546	-1.715787	0.914419
C	-2.714571	1.061450	-0.223889
C	-2.113794	-2.472311	-0.729981
C	0.121929	-3.211644	-0.288417
C	3.925164	-1.148450	0.026021
C	-1.529196	1.779172	-0.696150
C	-1.136595	-3.447716	-0.819167
C	4.324143	0.153959	0.710936
C	-4.653456	0.572294	0.388026
C	-1.216083	3.005886	-0.114157
C	-0.742222	1.289498	-1.738044
C	3.644134	1.421309	0.146919
C	-0.120157	3.727881	-0.559553
C	0.350609	2.017478	-2.180586
C	0.664752	3.235634	-1.592651
C	-6.088412	0.694882	0.756928
H	-0.364679	-0.141468	0.999198
H	1.692091	-0.956887	1.695900
H	2.245404	-2.597452	1.370053
H	-3.091425	-2.644303	-1.159858
H	4.329477	-1.978515	0.621113
H	4.410689	-1.183978	-0.951545
H	-1.355062	-4.382557	-1.317032
H	-1.825407	3.389705	0.693734
H	-0.987467	0.351873	-2.220394
H	0.121322	4.675649	-0.096420
H	0.952312	1.634772	-2.994210
H	1.519189	3.801314	-1.941051
H	-5.957060	2.719191	0.467223
H	-7.513431	2.137773	0.950438

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	1.729195
F2	C23	1.357088
F3	C23	1.352276
F4	C27	1.330622
F5	C27	1.329212
F6	C27	1.331599
O7	C20	1.393983
O7	C16	1.419525
O8	C31	1.220668
N9	C13	1.413839
N9	N10	1.330652
N9	C17	1.354390
N10	C24	1.307778
N11	C24	1.346294
N11	C17	1.311664
N12	H44	1.007119
N12	C31	1.335118
N12	H45	1.007480
C13	C15	1.384680
C13	C18	1.385591
C14	C16	1.497392
C14	C19	1.392556
C14	C15	1.387722
C15	H32	1.082701
C16	H34	1.095068
C16	H33	1.093080
C17	C21	1.463991
C18	H35	1.081729
C18	C22	1.383578
C19	C22	1.386113
C20	C23	1.524651
C20	H37	1.092077
C20	H36	1.098459
C21	C25	1.393407
C21	C26	1.394508
C22	H38	1.081446
C23	C27	1.544896
C24	C31	1.486679
C25	C28	1.385896
C25	H39	1.082257
C26	H40	1.082565
C26	C29	1.385669
C28	H41	1.082159
C28	C30	1.387689
C29	H42	1.081894
C29	C30	1.388617
C30	H43	1.082330

Solvation input


CPCM Dielectric	-0.04368925Eh
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	-2061.57515026	Eh
Nuclear Repulsion	3387.27367869	Eh
Electronic Energy	-5448.84882895	Eh
One Electron Energy	-9572.20541850	Eh
Two Electron Energy	4123.35658954	Eh
Potential Energy	-4116.46067333	Eh
Kinetic Energy	2054.88552307	Eh
Virial Ratio	2.00325547
Dispersion correction	-0.025626027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.32255	28.44679	2.12425
y	4.97553	-4.00551	0.97003
z	-5.29056	4.56510	-0.72546
μ [Debye]			6.21555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57515026	Eh
Final Single Point Energy	-2061.60077629
CPCM Dielectric	-0.04368925	Eh
Nuclear Repulsion	3387.27367869	Eh
Dispersion correction	-0.025626027	Eh

Report data

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