flupoxam_CONF188_octanol

Title:	flupoxam_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371869
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_CONF188_octanol
Cl	1.174100	-4.896846	-0.924873
F	1.625268	1.580478	1.345853
F	3.049476	1.145798	2.937764
F	4.076849	2.878469	1.287007
F	3.556570	1.750055	-0.465628
F	5.034772	0.984832	0.904653
O	2.491805	-0.779445	0.030817
O	-5.891637	2.124187	1.172436
N	-2.484430	-0.346355	-0.152114
N	-3.620523	-0.514730	0.518119
N	-3.402881	1.620820	-0.094188
N	-6.047135	-0.062595	1.741553
C	-1.600853	-1.437383	-0.329045
C	0.646482	-2.302185	-0.378849
C	-0.234444	-1.247740	-0.191131
C	2.139992	-2.095239	-0.309973
C	-2.364399	0.950254	-0.530524
C	-2.120921	-2.685077	-0.631753
C	0.110366	-3.551231	-0.679578
C	2.645209	-0.556437	1.404228
C	-1.255149	1.505811	-1.308672
C	-1.254695	-3.751126	-0.798528
C	2.782010	0.935841	1.628778
C	-4.139767	0.686406	0.532282
C	-0.646461	2.680259	-0.873811
C	-0.801565	0.878367	-2.467731
C	3.883995	1.648206	0.816941
C	0.425426	3.207213	-1.578140
C	0.266381	1.412087	-3.169979
C	0.886328	2.571723	-2.722642
C	-5.444224	0.989528	1.180206
H	0.149893	-0.271415	0.062939
H	2.595083	-2.817619	0.377933
H	2.569737	-2.288880	-1.296545
H	-3.186785	-2.830796	-0.741856
H	1.783688	-0.899537	1.992294
H	3.532330	-1.065024	1.799756
H	-1.646198	-4.731099	-1.034952
H	-1.000609	3.170942	0.023608
H	-1.284034	-0.021336	-2.828000
H	0.902816	4.113579	-1.229581
H	0.614480	0.921129	-4.069229
H	1.725667	2.981612	-3.269268
H	-5.636209	-0.981555	1.722849
H	-6.937909	0.050709	2.198745

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	1.732738
F2	C23	1.354125
F3	C23	1.352429
F4	C27	1.331053
F5	C27	1.327616
F6	C27	1.331182
O7	C20	1.399830
O7	C16	1.404003
O8	C31	1.219709
N9	C13	1.415046
N9	N10	1.329763
N9	C17	1.356022
N10	C24	1.308642
N11	C17	1.310913
N11	C24	1.344840
N12	H44	1.006825
N12	C31	1.336254
N12	H45	1.007641
C13	C15	1.386383
C13	C18	1.385223
C14	C16	1.509352
C14	C19	1.392111
C14	C15	1.386767
C15	H32	1.079573
C16	H34	1.093390
C16	H33	1.096428
C17	C21	1.464443
C18	H35	1.081399
C18	C22	1.383699
C19	C22	1.384738
C20	C23	1.515266
C20	H37	1.096397
C20	H36	1.098070
C21	C25	1.392456
C21	C26	1.393859
C22	H38	1.081443
C23	C27	1.543021
C24	C31	1.487715
C25	H39	1.082382
C25	C28	1.386615
C26	H40	1.082606
C26	C29	1.385106
C28	C30	1.387863
C28	H41	1.082079
C29	C30	1.388957
C29	H42	1.082064
C30	H43	1.082266

Solvation input


CPCM Dielectric	-0.04651099Eh
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	-2061.57463979	Eh
Nuclear Repulsion	3403.26535764	Eh
Electronic Energy	-5464.83999743	Eh
One Electron Energy	-9603.99063806	Eh
Two Electron Energy	4139.15064063	Eh
Potential Energy	-4116.45308094	Eh
Kinetic Energy	2054.87844115	Eh
Virial Ratio	2.00325868
Dispersion correction	-0.025393541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.55179	25.16984	1.61805
y	-5.65947	1.97973	-3.67975
z	-10.16085	9.99553	-0.16532
μ [Debye]			10.22611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57463979	Eh
Final Single Point Energy	-2061.60003333
CPCM Dielectric	-0.04651099	Eh
Nuclear Repulsion	3403.26535764	Eh
Dispersion correction	-0.025393541	Eh

Report data

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