flupoxam_CONF91_octanol

Title:	flupoxam_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371745
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_CONF91_octanol
Cl	1.475118	-1.428361	3.842997
F	4.254991	0.499959	-2.007786
F	4.526023	-0.373019	-0.031538
F	4.468086	-2.852502	-1.035768
F	5.844205	-1.593862	-2.104540
F	3.958452	-2.119474	-3.001076
O	1.911664	-1.768648	-0.550078
O	-4.797297	-1.660184	-2.908507
N	-2.632115	0.247248	-0.024333
N	-3.162853	-0.626558	-0.876464
N	-4.125754	1.375439	-1.110091
N	-5.774031	0.376467	-3.110097
C	-1.651530	-0.168701	0.910014
C	0.500564	-1.161597	1.332173
C	-0.493582	-0.770502	0.445297
C	1.772813	-1.814751	0.849656
C	-3.208657	1.461658	-0.175586
C	-1.864091	0.036895	2.262148
C	0.276581	-0.942838	2.689885
C	2.398106	-0.573228	-1.091897
C	-2.863578	2.675474	0.565021
C	-0.886065	-0.354403	3.159002
C	3.915738	-0.554288	-1.228467
C	-4.057458	0.090857	-1.506690
C	-3.887242	3.547998	0.931102
C	-1.543037	2.992855	0.881552
C	4.554890	-1.808756	-1.852646
C	-3.595673	4.710838	1.626042
C	-1.257597	4.159410	1.572898
C	-2.281461	5.016612	1.952542
C	-4.911371	-0.491221	-2.575918
H	-0.368921	-0.925217	-0.618260
H	2.633322	-1.373754	1.360880
H	1.760685	-2.873471	1.121204
H	-2.778421	0.489757	2.621130
H	1.967661	-0.460652	-2.088764
H	2.108014	0.312751	-0.513058
H	-1.035553	-0.206172	4.219656
H	-4.913212	3.310132	0.681422
H	-0.730365	2.346870	0.576053
H	-4.397222	5.378379	1.913786
H	-0.230003	4.400587	1.811288
H	-2.054558	5.924237	2.496782
H	-5.821566	1.331799	-2.794498
H	-6.400669	0.083602	-3.842891

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	1.732597
F2	C23	1.354204
F3	C23	1.355708
F4	C27	1.328243
F5	C27	1.331151
F6	C27	1.330855
O7	C16	1.407359
O7	C20	1.399722
O8	C31	1.220698
N9	C13	1.416886
N9	N10	1.330920
N9	C17	1.352801
N10	C24	1.308506
N11	C17	1.312174
N11	C24	1.346145
N12	C31	1.335070
N12	H44	1.007235
N12	H45	1.007687
C13	C18	1.384095
C13	C15	1.385269
C14	C16	1.509321
C14	C19	1.393343
C14	C15	1.388463
C15	H32	1.081957
C16	H33	1.093757
C16	H34	1.093057
C17	C21	1.463191
C18	H35	1.081643
C18	C22	1.383472
C19	C22	1.384945
C20	C23	1.523882
C20	H37	1.097345
C20	H36	1.091650
C21	C26	1.394543
C21	C25	1.393988
C22	H38	1.081345
C23	C27	1.540066
C24	C31	1.487021
C25	H39	1.082375
C25	C28	1.385695
C26	C29	1.385744
C26	H40	1.082156
C28	C30	1.388255
C28	H41	1.082076
C29	C30	1.388244
C29	H42	1.082102
C30	H43	1.082343

Solvation input


CPCM Dielectric	-0.04485851Eh
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	-2061.57602138	Eh
Nuclear Repulsion	3248.64848853	Eh
Electronic Energy	-5310.22450991	Eh
One Electron Energy	-9294.29352026	Eh
Two Electron Energy	3984.06901035	Eh
Potential Energy	-4116.44165588	Eh
Kinetic Energy	2054.86563450	Eh
Virial Ratio	2.00326561
Dispersion correction	-0.023114500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.07806	41.46196	-0.61610
y	24.44937	-21.17698	3.27238
z	9.01668	-7.19463	1.82205
μ [Debye]			9.64810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57602138	Eh
Final Single Point Energy	-2061.59913588
CPCM Dielectric	-0.04485851	Eh
Nuclear Repulsion	3248.64848853	Eh
Dispersion correction	-0.023114500	Eh

Report data

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