flupoxam_CONF29_octanol

Title:	flupoxam_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371828
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_CONF29_octanol
Cl	1.137316	-4.625037	1.106951
F	5.452524	0.715461	-0.501050
F	4.301761	-0.674052	-1.717079
F	4.062416	2.008654	-2.332748
F	3.178307	2.362193	-0.399914
F	2.222330	1.031507	-1.805311
O	2.281592	-0.631955	0.492962
O	-6.429518	-0.107916	-1.576658
N	-2.689306	-0.271496	0.025726
N	-3.871009	-0.526610	-0.530529
N	-3.667677	1.656408	-0.102923
N	-6.218719	2.105406	-1.132158
C	-1.766290	-1.321818	0.243193
C	0.503271	-2.140281	0.191341
C	-0.433593	-1.146962	-0.079725
C	1.942758	-1.859921	-0.130888
C	-2.573884	1.051285	0.294901
C	-2.213216	-2.515750	0.789376
C	0.043320	-3.329761	0.746436
C	3.642176	-0.327330	0.548234
C	-1.425749	1.699514	0.932382
C	-1.302623	-3.526610	1.027293
C	4.199044	0.262407	-0.741377
C	-4.425446	0.656350	-0.592011
C	-0.806321	1.146848	2.052197
C	-0.952405	2.898698	0.404304
C	3.396017	1.437160	-1.331958
C	0.291348	1.775530	2.617186
C	0.146111	3.523370	0.973975
C	0.774515	2.959281	2.075582
C	-5.791315	0.841265	-1.150130
H	-0.107384	-0.228703	-0.550146
H	2.598049	-2.659848	0.224054
H	2.055351	-1.808496	-1.218346
H	-3.256798	-2.660063	1.034285
H	3.774318	0.406465	1.346034
H	4.256709	-1.200978	0.803590
H	-1.640919	-4.461909	1.451503
H	-1.183600	0.234812	2.496284
H	-1.433132	3.334980	-0.461893
H	0.766983	1.340938	3.486531
H	0.513211	4.450095	0.552786
H	1.635168	3.445478	2.516375
H	-5.647684	2.850123	-0.766497
H	-7.133349	2.338235	-1.485735

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	1.733360
F2	C23	1.354336
F3	C23	1.356282
F4	C27	1.331268
F5	C27	1.331086
F6	C27	1.328969
O7	C20	1.395364
O7	C16	1.418414
O8	C31	1.220727
N9	C13	1.415071
N9	N10	1.330761
N9	C17	1.354816
N10	C24	1.307889
N11	C24	1.346676
N11	C17	1.311801
N12	C31	1.334560
N12	H45	1.007856
N12	H44	1.007170
C13	C18	1.386915
C13	C15	1.382365
C14	C19	1.390880
C14	C16	1.501518
C14	C15	1.392075
C15	H32	1.082085
C16	H33	1.093286
C16	H34	1.094480
C17	C21	1.464512
C18	H35	1.081605
C18	C22	1.381167
C19	C22	1.388954
C20	H36	1.091971
C20	H37	1.098234
C20	C23	1.523479
C21	C26	1.393185
C21	C25	1.393957
C22	H38	1.081287
C23	C27	1.540676
C24	C31	1.487040
C25	H39	1.082295
C25	C28	1.385399
C26	H40	1.082468
C26	C29	1.386174
C28	C30	1.388543
C28	H41	1.082063
C29	C30	1.388030
C29	H42	1.082119
C30	H43	1.082317

Solvation input


CPCM Dielectric	-0.04325871Eh
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	-2061.57415576	Eh
Nuclear Repulsion	3382.30438082	Eh
Electronic Energy	-5443.87853658	Eh
One Electron Energy	-9562.14222696	Eh
Two Electron Energy	4118.26369038	Eh
Potential Energy	-4116.43762617	Eh
Kinetic Energy	2054.86347042	Eh
Virial Ratio	2.00326576
Dispersion correction	-0.025484542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.34590	26.52390	2.17800
y	6.22447	-5.13149	1.09298
z	13.82545	-12.01851	1.80694
μ [Debye]			7.71105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57415576	Eh
Final Single Point Energy	-2061.5996403
CPCM Dielectric	-0.04325871	Eh
Nuclear Repulsion	3382.30438082	Eh
Dispersion correction	-0.025484542	Eh

Report data

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