flupoxam_CONF187_octanol

Title:	flupoxam_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371870
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_CONF187_octanol
Cl	0.991313	-5.020158	-0.420939
F	5.235064	1.077054	0.563980
F	3.564413	1.342242	-0.817093
F	1.869042	1.763193	1.188730
F	3.655681	2.918342	1.494901
F	3.316402	1.140499	2.661231
O	2.312041	-0.875984	0.280521
O	-6.050070	2.183699	0.898905
N	-2.567851	-0.336267	-0.107419
N	-3.755972	-0.482348	0.473712
N	-3.476848	1.634957	-0.168090
N	-6.271090	0.007028	1.486520
C	-1.698761	-1.451426	-0.189001
C	0.513645	-2.386083	-0.027826
C	-0.345210	-1.298906	0.066647
C	1.990742	-2.238407	0.196120
C	-2.408451	0.951313	-0.504427
C	-2.231843	-2.690786	-0.505263
C	-0.037056	-3.628146	-0.331496
C	3.679302	-0.649024	0.441820
C	-1.249636	1.514138	-1.201657
C	-1.392528	-3.788585	-0.562841
C	3.913516	0.845528	0.392307
C	-4.267506	0.720261	0.419175
C	-0.620099	0.845995	-2.251132
C	-0.793125	2.773174	-0.815881
C	3.167942	1.681098	1.453940
C	0.467034	1.423908	-2.886927
C	0.294366	3.346486	-1.456171
C	0.930623	2.670873	-2.488049
C	-5.615916	1.045296	0.959231
H	0.044080	-0.331308	0.347015
H	2.287618	-2.767224	1.112498
H	2.537555	-2.708717	-0.631897
H	-3.288118	-2.808614	-0.704234
H	4.061189	-1.052762	1.386846
H	4.268882	-1.102213	-0.366914
H	-1.797088	-4.763153	-0.799851
H	-0.981816	-0.117133	-2.587255
H	-1.282301	3.301415	-0.007590
H	0.949953	0.899223	-3.700851
H	0.646121	4.321529	-1.144925
H	1.781045	3.118136	-2.986212
H	-5.871151	-0.916750	1.516011
H	-7.191894	0.133954	1.875833

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	1.732986
F2	C23	1.352614
F3	C23	1.353235
F4	C27	1.328238
F5	C27	1.330541
F6	C27	1.331105
O7	C16	1.402338
O7	C20	1.395325
O8	C31	1.219873
N9	C13	1.416175
N9	N10	1.330671
N9	C17	1.356793
N10	C24	1.308017
N11	C17	1.312236
N11	C24	1.344131
N12	C31	1.336146
N12	H45	1.007747
N12	H44	1.007068
C13	C15	1.385900
C13	C18	1.385717
C14	C16	1.501258
C14	C19	1.392195
C14	C15	1.388708
C15	H32	1.079999
C16	H33	1.098877
C16	H34	1.098093
C17	C21	1.464839
C18	H35	1.081291
C18	C22	1.383086
C19	C22	1.384401
C20	C23	1.513603
C20	H36	1.096319
C20	H37	1.098652
C21	C26	1.393699
C21	C25	1.394321
C22	H38	1.081492
C23	C27	1.543089
C24	C31	1.488462
C25	H39	1.082328
C25	C28	1.385668
C26	H40	1.082435
C26	C29	1.386108
C28	C30	1.388863
C28	H41	1.082117
C29	H42	1.082273
C29	C30	1.387821
C30	H43	1.082325

Solvation input


CPCM Dielectric	-0.04586115Eh
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	-2061.57643562	Eh
Nuclear Repulsion	3387.02959660	Eh
Electronic Energy	-5448.60603221	Eh
One Electron Energy	-9571.91010660	Eh
Two Electron Energy	4123.30407439	Eh
Potential Energy	-4116.44634855	Eh
Kinetic Energy	2054.86991293	Eh
Virial Ratio	2.00326372
Dispersion correction	-0.024748238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.62108	23.70889	2.08781
y	-5.40949	1.74081	-3.66868
z	-10.49665	10.28473	-0.21192
μ [Debye]			10.74284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57643562	Eh
Final Single Point Energy	-2061.60118385
CPCM Dielectric	-0.04586115	Eh
Nuclear Repulsion	3387.0295966	Eh
Dispersion correction	-0.024748238	Eh

Report data

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