flupoxam_CONF5_octanol

Title:	flupoxam_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371771
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_CONF5_octanol
Cl	1.124883	-4.366708	1.355246
F	3.806355	1.808635	0.644714
F	4.386266	-0.280665	0.359222
F	3.633691	2.075190	-2.108375
F	4.360854	0.058383	-2.329349
F	5.559289	1.525907	-1.315783
O	1.951638	-0.732356	-1.044704
O	-6.710016	-0.411565	-1.427571
N	-2.901107	-0.283491	0.020266
N	-4.101995	-0.637768	-0.430613
N	-3.917625	1.587412	-0.373761
N	-6.509414	1.845569	-1.350459
C	-1.936035	-1.272744	0.328375
C	0.320791	-2.091056	0.131830
C	-0.656650	-1.159650	-0.191326
C	1.728423	-1.959940	-0.397828
C	-2.797039	1.065123	0.066067
C	-2.289968	-2.338379	1.138149
C	-0.049031	-3.159608	0.944616
C	2.180055	0.368814	-0.208171
C	-1.643319	1.828168	0.546528
C	-1.336823	-3.296165	1.436658
C	3.656259	0.732650	-0.164679
C	-4.678586	0.513965	-0.659113
C	-1.248729	2.959451	-0.165095
C	-0.966230	1.476384	1.713784
C	4.312981	1.099548	-1.508909
C	-0.178774	3.721578	0.277601
C	0.098625	2.246684	2.154935
C	0.498464	3.365794	1.436236
C	-6.066276	0.597011	-1.186593
H	-0.422790	-0.341809	-0.859353
H	2.444170	-2.123738	0.414075
H	1.916224	-2.738183	-1.142096
H	-3.291731	-2.426933	1.536395
H	1.613998	1.226432	-0.579219
H	1.859156	0.195524	0.825517
H	-1.596842	-4.138276	2.063352
H	-1.774147	3.239504	-1.069050
H	-1.278137	0.616560	2.293154
H	0.125474	4.594835	-0.284493
H	0.614991	1.972126	3.065548
H	1.331931	3.962978	1.782682
H	-5.933543	2.641235	-1.128576
H	-7.440082	2.011625	-1.698936

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	1.733142
F2	C23	1.354765
F3	C23	1.354323
F4	C27	1.331417
F5	C27	1.326438
F6	C27	1.331301
O7	C20	1.401619
O7	C16	1.405431
O8	C31	1.220531
N9	C13	1.415951
N9	N10	1.330765
N9	C17	1.353399
N10	C24	1.308113
N11	C17	1.312230
N11	C24	1.346394
N12	C31	1.334961
N12	H44	1.006948
N12	H45	1.007548
C13	C18	1.384406
C13	C15	1.385534
C14	C19	1.392549
C14	C16	1.509688
C14	C15	1.388286
C15	H32	1.081580
C16	H34	1.093099
C16	H33	1.094673
C17	C21	1.464292
C18	H35	1.081652
C18	C22	1.383816
C19	C22	1.385338
C20	C23	1.521002
C20	H37	1.096137
C20	H36	1.092523
C21	C25	1.393524
C21	C26	1.394521
C22	H38	1.081437
C23	C27	1.540407
C24	C31	1.486881
C25	C28	1.386225
C25	H39	1.082418
C26	H40	1.082706
C26	C29	1.386323
C28	H41	1.082171
C28	C30	1.388405
C29	H42	1.082235
C29	C30	1.388815
C30	H43	1.082276

Solvation input


CPCM Dielectric	-0.04314443Eh
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	-2061.57671387	Eh
Nuclear Repulsion	3354.23771834	Eh
Electronic Energy	-5415.81443221	Eh
One Electron Energy	-9504.82838247	Eh
Two Electron Energy	4089.01395026	Eh
Potential Energy	-4116.44065634	Eh
Kinetic Energy	2054.86394248	Eh
Virial Ratio	2.00326677
Dispersion correction	-0.025974380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.73828	33.87796	1.13968
y	8.80230	-7.06202	1.74028
z	8.02429	-6.56428	1.46001
μ [Debye]			6.45990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57671387	Eh
Final Single Point Energy	-2061.60268825
CPCM Dielectric	-0.04314443	Eh
Nuclear Repulsion	3354.23771834	Eh
Dispersion correction	-0.025974380	Eh

Report data

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