flupoxam_CONF259_octanol

Title:	flupoxam_CONF259_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/295262
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF259_octanol
Cl	1.470585	-4.006601	0.440188
F	3.321221	1.652022	0.190568
F	4.767337	0.430161	1.258196
F	5.630328	1.171373	-1.166018
F	3.895176	0.334491	-2.124690
F	5.275117	-0.953174	-1.080506
O	2.089924	-0.290540	1.583508
O	-7.042186	-0.687772	-0.255825
N	-3.004176	-0.188889	0.006312
N	-4.248957	-0.657521	-0.053871
N	-4.256349	1.574763	-0.101677
N	-7.033312	1.580164	-0.255813
C	-1.921327	-1.091213	0.129616
C	0.176907	-1.714936	1.150232
C	-0.899423	-0.840712	1.028065
C	1.289310	-1.337565	2.095776
C	-3.012315	1.164827	-0.037416
C	-1.911891	-2.238987	-0.649459
C	0.174460	-2.858677	0.356155
C	2.825525	-0.648416	0.447976
C	-1.837044	2.037424	-0.038828
C	-0.863334	-3.129043	-0.525532
C	3.879408	0.420675	0.237307
C	-4.968821	0.432149	-0.114975
C	-1.848564	3.176736	0.762575
C	-0.732008	1.770970	-0.845982
C	4.687809	0.241323	-1.059928
C	-0.754491	4.027767	0.774218
C	0.356753	2.627387	-0.832910
C	0.351215	3.752381	-0.018424
C	-6.451494	0.379491	-0.213850
H	-0.930871	0.036639	1.662086
H	0.860796	-0.954356	3.022256
H	1.904677	-2.203749	2.356567
H	-2.712867	-2.441856	-1.347224
H	3.331889	-1.612484	0.575097
H	2.193545	-0.720824	-0.445654
H	-0.849485	-4.027528	-1.126861
H	-2.708032	3.390592	1.384950
H	-0.722395	0.907374	-1.498654
H	-0.766076	4.905866	1.406608
H	1.206001	2.418870	-1.469241
H	1.205167	4.417267	-0.006559
H	-6.491807	2.429038	-0.231529
H	-8.034660	1.655812	-0.339726

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	1.733416
F2	C23	1.352765
F3	C23	1.353042
F4	C27	1.328379
F5	C27	1.330664
F6	C27	1.331231
O7	C16	1.414094
O7	C20	1.399506
O8	C31	1.220545
N9	C13	1.414904
N9	C17	1.354447
N9	N10	1.331434
N10	C24	1.307409
N11	C24	1.346611
N11	C17	1.311411
N12	C31	1.334874
N12	H45	1.007701
N12	H44	1.007176
C13	C18	1.387239
C13	C15	1.383564
C14	C16	1.507947
C14	C19	1.392375
C14	C15	1.392005
C15	H32	1.082920
C16	H34	1.094058
C16	H33	1.090339
C17	C21	1.463793
C18	C22	1.380952
C18	H35	1.081478
C19	C22	1.388339
C20	C23	1.515918
C20	H37	1.096912
C20	H36	1.096354
C21	C26	1.394131
C21	C25	1.392986
C22	H38	1.081232
C23	C27	1.538993
C24	C31	1.486899
C25	C28	1.386140
C25	H39	1.082483
C26	C29	1.385288
C26	H40	1.082530
C28	C30	1.388058
C28	H41	1.082178
C29	C30	1.388895
C29	H42	1.081489
C30	H43	1.082335

Solvation input


CPCM Dielectric	-0.04402388Eh
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	-2061.57499061	Eh
Nuclear Repulsion	3341.59932033	Eh
Electronic Energy	-5403.17431095	Eh
One Electron Energy	-9480.03662610	Eh
Two Electron Energy	4076.86231515	Eh
Potential Energy	-4116.44798607	Eh
Kinetic Energy	2054.87299545	Eh
Virial Ratio	2.00326151
Dispersion correction	-0.025072929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.06237	36.24569	1.18332
y	10.51738	-9.49316	1.02422
z	5.65446	-5.62633	0.02813
μ [Debye]			3.97859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57499061	Eh
CPCM Dielectric	-0.04402388	Eh
Nuclear Repulsion	3341.59932033	Eh
Dispersion correction	-0.025072929	Eh

Report data

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