flupoxam_CONF111_octanol

Title:	flupoxam_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371901
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_CONF111_octanol
Cl	1.448777	-3.767676	1.140612
F	3.578220	1.813316	0.798666
F	3.920486	-0.192559	1.596721
F	5.352182	-0.864754	-0.569349
F	6.014515	1.002756	0.265801
F	4.858185	0.992425	-1.549935
O	2.569596	-1.294682	-0.551779
O	-7.100706	-0.728946	-0.422698
N	-3.070678	-0.190125	-0.086691
N	-4.312676	-0.667056	-0.124129
N	-4.300013	1.509786	-0.621475
N	-7.060463	1.478492	-0.934763
C	-1.985464	-1.055412	0.191655
C	0.219802	-1.868926	-0.349869
C	-0.863528	-1.044412	-0.622844
C	1.444082	-1.815940	-1.225122
C	-3.068615	1.132342	-0.375833
C	-2.061058	-1.910296	1.278718
C	0.134714	-2.713585	0.755353
C	2.440532	0.057171	-0.223729
C	-1.897705	2.010774	-0.385269
C	-0.995863	-2.749077	1.555808
C	3.714558	0.509060	0.458806
C	-5.018560	0.384200	-0.451128
C	-1.761172	2.934305	-1.419470
C	-0.948437	1.969701	0.634829
C	5.010401	0.401011	-0.366420
C	-0.674188	3.793555	-1.444371
C	0.132545	2.836711	0.607942
C	0.275784	3.744191	-0.433330
C	-6.495794	0.315768	-0.602627
H	-0.821301	-0.392646	-1.486901
H	1.725371	-2.815586	-1.559290
H	1.220482	-1.223881	-2.120497
H	-2.939314	-1.923425	1.910311
H	2.255459	0.683174	-1.105616
H	1.619248	0.241905	0.481234
H	-1.047409	-3.421084	2.401578
H	-2.500746	2.972175	-2.209114
H	-1.057086	1.279303	1.461504
H	-0.569693	4.501971	-2.255700
H	0.860427	2.807999	1.407783
H	1.123836	4.416371	-0.453062
H	-6.511722	2.313822	-1.056991
H	-8.059310	1.540458	-1.052086

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	1.728090
F2	C23	1.354687
F3	C23	1.352600
F4	C27	1.326709
F5	C27	1.330431
F6	C27	1.331784
O7	C16	1.411341
O7	C20	1.397062
O8	C31	1.220541
N9	C13	1.415587
N9	N10	1.330948
N9	C17	1.353708
N10	C24	1.307800
N11	C24	1.346206
N11	C17	1.311162
N12	H44	1.006893
N12	H45	1.007621
N12	C31	1.334576
C13	C18	1.385008
C13	C15	1.386460
C14	C19	1.393630
C14	C16	1.505901
C14	C15	1.388504
C15	H32	1.083133
C16	H33	1.090910
C16	H34	1.096461
C17	C21	1.463818
C18	H35	1.081858
C18	C22	1.383825
C19	C22	1.385710
C20	H37	1.098001
C20	H36	1.097204
C20	C23	1.514332
C21	C26	1.394058
C21	C25	1.393242
C22	H38	1.081470
C23	C27	1.540091
C24	C31	1.486558
C25	C28	1.385808
C25	H39	1.082562
C26	H40	1.082518
C26	C29	1.385984
C28	H41	1.082140
C28	C30	1.388196
C29	H42	1.081842
C29	C30	1.388627
C30	H43	1.082316

Solvation input


CPCM Dielectric	-0.04613786Eh
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	-2061.57658752	Eh
Nuclear Repulsion	3341.23814222	Eh
Electronic Energy	-5402.81472974	Eh
One Electron Energy	-9479.07299237	Eh
Two Electron Energy	4076.25826263	Eh
Potential Energy	-4116.46892889	Eh
Kinetic Energy	2054.89234137	Eh
Virial Ratio	2.00325284
Dispersion correction	-0.025389323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.93990	38.49409	0.55420
y	12.62737	-10.33559	2.29178
z	-6.96493	6.07247	-0.89246
μ [Debye]			6.40809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57658752	Eh
Final Single Point Energy	-2061.60197684
CPCM Dielectric	-0.04613786	Eh
Nuclear Repulsion	3341.23814222	Eh
Dispersion correction	-0.025389323	Eh

Report data

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