flupoxam_CONF381_octanol

Title:	flupoxam_CONF381_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371804
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_CONF381_octanol
Cl	1.837944	-4.165968	-1.851593
F	4.929328	0.592460	3.140024
F	3.870275	1.731478	1.609660
F	1.513392	1.035539	2.571912
F	2.790374	1.586188	4.207980
F	2.358510	-0.489701	3.839646
O	2.733057	-0.653079	0.681579
O	-4.103082	3.177439	1.829496
N	-1.863260	0.233395	-0.574996
N	-1.857397	0.700366	0.671572
N	-3.388544	1.778678	-0.539427
N	-2.314231	2.278417	2.889806
C	-0.991400	-0.829615	-0.914791
C	1.193084	-1.816596	-0.678764
C	0.301888	-0.786127	-0.419064
C	2.580861	-1.805024	-0.103448
C	-2.784429	0.903513	-1.309299
C	-1.429407	-1.897054	-1.680457
C	0.752975	-2.867808	-1.478964
C	3.906828	-0.626286	1.435531
C	-3.058868	0.725240	-2.736134
C	-0.538509	-2.914803	-1.977087
C	3.841116	0.590228	2.336889
C	-2.784846	1.622502	0.650962
C	-2.036123	0.556320	-3.668322
C	-4.382368	0.783939	-3.169054
C	2.598136	0.680095	3.252816
C	-2.340905	0.428573	-5.014407
C	-4.680758	0.654494	-4.516090
C	-3.661528	0.472529	-5.440739
C	-3.132846	2.438246	1.845714
H	0.608171	0.057312	0.180971
H	2.732560	-2.709754	0.501402
H	3.328563	-1.831619	-0.907507
H	-2.447731	-1.955240	-2.038840
H	4.025386	-1.527500	2.049456
H	4.804975	-0.538387	0.808657
H	-0.862363	-3.752357	-2.579695
H	-1.000210	0.543375	-3.355008
H	-5.178757	0.925591	-2.450083
H	-1.542025	0.302350	-5.733307
H	-5.711655	0.695990	-4.842511
H	-3.895623	0.371106	-6.492540
H	-1.500068	1.687318	2.844840
H	-2.476079	2.794604	3.740193

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	1.732406
F2	C23	1.352493
F3	C23	1.353574
F4	C27	1.329150
F5	C27	1.330526
F6	C27	1.330493
O7	C20	1.395314
O7	C16	1.402287
O8	C31	1.219847
N9	N10	1.331175
N9	C17	1.355290
N9	C13	1.416189
N10	C24	1.308022
N11	C24	1.343826
N11	C17	1.312849
N12	H44	1.007115
N12	H45	1.007870
N12	C31	1.336340
C13	C15	1.385724
C13	C18	1.384746
C14	C16	1.502347
C14	C15	1.386918
C14	C19	1.392502
C15	H32	1.079463
C16	H34	1.098306
C16	H33	1.098814
C17	C21	1.463884
C18	H35	1.081114
C18	C22	1.384739
C19	C22	1.385015
C20	H37	1.098802
C20	C23	1.515477
C20	H36	1.096880
C21	C26	1.393742
C21	C25	1.394100
C22	H38	1.081441
C23	C27	1.546608
C24	C31	1.487943
C25	H39	1.082335
C25	C28	1.386058
C26	H40	1.082229
C26	C29	1.385748
C28	C30	1.388429
C28	H41	1.082108
C29	C30	1.388134
C29	H42	1.082137
C30	H43	1.082300

Solvation input


CPCM Dielectric	-0.04500409Eh
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	-2061.57603701	Eh
Nuclear Repulsion	3293.33006108	Eh
Electronic Energy	-5354.90609809	Eh
One Electron Energy	-9383.94708004	Eh
Two Electron Energy	4029.04098195	Eh
Potential Energy	-4116.44042221	Eh
Kinetic Energy	2054.86438521	Eh
Virial Ratio	2.00326623
Dispersion correction	-0.022715694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.35150	27.90305	2.55155
y	-3.07261	0.00078	-3.07183
z	-28.83428	27.38188	-1.45240
μ [Debye]			10.80070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57603701	Eh
Final Single Point Energy	-2061.5987527
CPCM Dielectric	-0.04500409	Eh
Nuclear Repulsion	3293.33006108	Eh
Dispersion correction	-0.022715694	Eh

Report data

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