flupoxam_CONF54_octanol

Title:	flupoxam_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371764
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_CONF54_octanol
Cl	1.384090	-4.418165	-0.093265
F	5.056778	-0.206277	-0.206462
F	3.882992	1.387388	-1.132948
F	4.858149	2.140553	1.193392
F	4.049791	0.434381	2.223749
F	2.727503	1.891918	1.338856
O	2.764043	-1.569118	0.509778
O	-6.780579	-0.172736	0.738327
N	-2.804939	-0.275111	-0.137076
N	-4.063415	-0.551022	0.195516
N	-3.822080	1.634734	-0.205224
N	-6.512517	2.051698	0.388203
C	-1.812567	-1.283904	-0.109634
C	0.371995	-2.009356	0.614560
C	-0.641788	-1.061296	0.596776
C	1.645174	-1.712171	1.361445
C	-2.664805	1.046346	-0.390623
C	-2.014171	-2.472540	-0.789002
C	0.161151	-3.196076	-0.084578
C	2.717065	-0.493172	-0.385689
C	-1.427104	1.700950	-0.818705
C	-1.020966	-3.437881	-0.766791
C	3.878980	0.457485	-0.145583
C	-4.639487	0.622896	0.144960
C	-1.060396	2.906326	-0.224887
C	-0.625018	1.151315	-1.818226
C	3.878048	1.240435	1.180988
C	0.109495	3.542471	-0.610275
C	0.539601	1.795968	-2.204357
C	0.913229	2.987743	-1.596866
C	-6.084679	0.788949	0.453600
H	-0.506666	-0.140774	1.150989
H	1.490420	-0.816399	1.971170
H	1.892672	-2.527031	2.043399
H	-2.929519	-2.651532	-1.337373
H	2.814841	-0.862322	-1.412818
H	1.780816	0.070708	-0.342664
H	-1.170147	-4.370980	-1.292886
H	-1.682084	3.338923	0.548415
H	-0.911869	0.229552	-2.308455
H	0.394107	4.472701	-0.136331
H	1.153470	1.365977	-2.984925
H	1.824194	3.488114	-1.897870
H	-5.892030	2.806365	0.143317
H	-7.477167	2.272095	0.579064

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	1.728918
F2	C23	1.353327
F3	C23	1.356328
F4	C27	1.330776
F5	C27	1.329123
F6	C27	1.331580
O7	C16	1.413389
O7	C20	1.400617
O8	C31	1.220731
N9	C13	1.415351
N9	N10	1.330604
N9	C17	1.352839
N10	C24	1.308625
N11	C24	1.347071
N11	C17	1.311434
N12	H44	1.007222
N12	C31	1.334862
N12	H45	1.007746
C13	C15	1.385385
C13	C18	1.383850
C14	C19	1.393396
C14	C16	1.505703
C14	C15	1.388125
C15	H32	1.082945
C16	H34	1.091015
C16	H33	1.094587
C17	C21	1.464126
C18	H35	1.081948
C18	C22	1.385219
C19	C22	1.386104
C20	H36	1.095822
C20	H37	1.093789
C20	C23	1.520344
C21	C25	1.392848
C21	C26	1.394447
C22	H38	1.081529
C23	C27	1.540390
C24	C31	1.487082
C25	C28	1.386308
C25	H39	1.082420
C26	H40	1.082707
C26	C29	1.386006
C28	C30	1.388191
C28	H41	1.082107
C29	H42	1.082134
C29	C30	1.388874
C30	H43	1.082050

Solvation input


CPCM Dielectric	-0.04615719Eh
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	-2061.57439469	Eh
Nuclear Repulsion	3400.52122840	Eh
Electronic Energy	-5462.09562309	Eh
One Electron Energy	-9597.31034458	Eh
Two Electron Energy	4135.21472149	Eh
Potential Energy	-4116.44424916	Eh
Kinetic Energy	2054.86985446	Eh
Virial Ratio	2.00326276
Dispersion correction	-0.027129786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.22597	31.08997	0.86400
y	6.94177	-5.26962	1.67215
z	-8.16628	7.23464	-0.93163
μ [Debye]			5.33810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57439469	Eh
Final Single Point Energy	-2061.60152448
CPCM Dielectric	-0.04615719	Eh
Nuclear Repulsion	3400.5212284	Eh
Dispersion correction	-0.027129786	Eh

Report data

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