flupoxam_CONF14_octanol

Title:	flupoxam_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/295341
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF14_octanol
Cl	1.011635	-4.959407	-0.168726
F	3.629331	1.782320	-0.691181
F	2.030475	1.854660	0.793888
F	5.233018	0.514915	1.203118
F	3.688205	0.836100	2.673811
F	4.562150	2.513999	1.653926
O	2.182000	-0.891684	1.108368
O	-6.454659	0.083196	1.148012
N	-2.639501	-0.340173	-0.216614
N	-3.856339	-0.505042	0.298556
N	-3.573085	1.607918	-0.361707
N	-6.154601	2.231175	0.483638
C	-1.738736	-1.433346	-0.229523
C	0.422004	-2.357048	0.292120
C	-0.461621	-1.285068	0.287051
C	1.803424	-2.224126	0.885873
C	-2.473712	0.939938	-0.624058
C	-2.174312	-2.649191	-0.730195
C	-0.033283	-3.576590	-0.202043
C	2.710369	-0.253037	-0.019939
C	-1.291800	1.506658	-1.274397
C	-1.313414	-3.731021	-0.708072
C	3.110598	1.149280	0.386757
C	-4.382239	0.687656	0.194243
C	-0.565771	0.803736	-2.235079
C	-0.928142	2.815061	-0.959018
C	4.165196	1.251519	1.507219
C	0.515500	1.404257	-2.861614
C	0.155726	3.407785	-1.585739
C	0.881997	2.703061	-2.535688
C	-5.767697	0.965301	0.657620
H	-0.154503	-0.333785	0.701985
H	1.824624	-2.721459	1.859228
H	2.538879	-2.734927	0.253590
H	-3.173128	-2.758434	-1.130482
H	3.583448	-0.784822	-0.415811
H	1.984554	-0.162804	-0.839359
H	-1.641799	-4.689352	-1.086514
H	-0.852739	-0.200294	-2.519357
H	-1.491795	3.367101	-0.218097
H	1.068298	0.856123	-3.613176
H	0.433818	4.421666	-1.329289
H	1.726102	3.168043	-3.027997
H	-5.542441	2.916165	0.070387
H	-7.077277	2.523455	0.764493

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	1.733536
F2	C23	1.353430
F3	C23	1.352768
F4	C27	1.332406
F5	C27	1.327038
F6	C27	1.331522
O7	C16	1.402935
O7	C20	1.400043
O8	C31	1.220865
N9	C13	1.416535
N9	C17	1.353581
N9	N10	1.331644
N10	C24	1.307662
N11	C24	1.345620
N11	C17	1.312877
N12	C31	1.335066
N12	H45	1.007789
N12	H44	1.007337
C13	C15	1.385589
C13	C18	1.385164
C14	C16	1.509481
C14	C19	1.392396
C14	C15	1.389230
C15	H32	1.082327
C16	H34	1.096172
C16	H33	1.093256
C17	C21	1.463225
C18	C22	1.382748
C18	H35	1.081572
C19	C22	1.385153
C20	C23	1.513961
C20	H37	1.098362
C20	H36	1.096256
C21	C25	1.394320
C21	C26	1.394141
C22	H38	1.081413
C23	C27	1.542098
C24	C31	1.487044
C25	C28	1.386477
C25	H39	1.082239
C26	C29	1.385233
C26	H40	1.082320
C28	C30	1.388323
C28	H41	1.082073
C29	C30	1.387987
C29	H42	1.082154
C30	H43	1.082169

Solvation input


CPCM Dielectric	-0.04392683Eh
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	-2061.57744746	Eh
Nuclear Repulsion	3379.79668503	Eh
Electronic Energy	-5441.37413249	Eh
One Electron Energy	-9556.68423220	Eh
Two Electron Energy	4115.31009972	Eh
Potential Energy	-4116.44327053	Eh
Kinetic Energy	2054.86582307	Eh
Virial Ratio	2.00326621
Dispersion correction	-0.025839852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.73763	27.78107	2.04344
y	2.39833	-1.93371	0.46462
z	-15.02941	12.90541	-2.12399
μ [Debye]			7.58414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57744746	Eh
CPCM Dielectric	-0.04392683	Eh
Nuclear Repulsion	3379.79668503	Eh
Dispersion correction	-0.025839852	Eh

Report data

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