flupoxam_CONF27_octanol

Title:	flupoxam_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371831
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_CONF27_octanol
Cl	1.074303	-4.981375	-0.721378
F	1.660302	1.579222	1.237776
F	3.087925	1.192277	2.839369
F	3.596456	1.617441	-0.590965
F	5.060719	0.911809	0.825034
F	4.125567	2.836111	1.097322
O	2.471012	-0.845376	0.021688
O	-6.157317	0.118011	1.635556
N	-2.505391	-0.339626	-0.116380
N	-3.668571	-0.495352	0.512419
N	-3.417513	1.626565	-0.130758
N	-5.903146	2.263974	0.945293
C	-1.635577	-1.448898	-0.251351
C	0.596540	-2.354826	-0.290693
C	-0.264574	-1.277630	-0.138807
C	2.094128	-2.168916	-0.256197
C	-2.361538	0.949479	-0.513484
C	-2.179273	-2.702239	-0.484713
C	0.036776	-3.607412	-0.523630
C	2.645797	-0.568463	1.382930
C	-1.224703	1.519860	-1.240547
C	-1.333066	-3.789364	-0.610862
C	2.808612	0.929150	1.542586
C	-4.183371	0.705398	0.483316
C	-0.681692	2.718194	-0.783193
C	-0.689436	0.905095	-2.370979
C	3.919033	1.583772	0.695981
C	0.402815	3.283768	-1.435227
C	0.393214	1.476391	-3.019862
C	0.945915	2.660687	-2.549571
C	-5.513430	0.994321	1.080873
H	0.140911	-0.299193	0.068752
H	2.551043	-2.867724	0.454531
H	2.503423	-2.411442	-1.240667
H	-3.248574	-2.837601	-0.568805
H	1.786331	-0.872138	1.995334
H	3.529567	-1.075078	1.788608
H	-1.744999	-4.772899	-0.791234
H	-1.096807	3.198944	0.093210
H	-1.119188	-0.012381	-2.752329
H	0.827893	4.208168	-1.066732
H	0.805579	0.995324	-3.897006
H	1.796054	3.099632	-3.055442
H	-5.328970	2.941264	0.469606
H	-6.793672	2.563641	1.309776

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	1.733015
F2	C23	1.354296
F3	C23	1.352367
F4	C27	1.327185
F5	C27	1.331028
F6	C27	1.331196
O7	C16	1.403930
O7	C20	1.400075
O8	C31	1.220730
N9	C13	1.416078
N9	N10	1.331400
N9	C17	1.356531
N10	C24	1.306777
N11	C24	1.346170
N11	C17	1.311491
N12	C31	1.335020
N12	H45	1.007812
N12	H44	1.007312
C13	C18	1.385975
C13	C15	1.386235
C14	C16	1.509477
C14	C15	1.387421
C14	C19	1.391606
C15	H32	1.079277
C16	H33	1.096466
C16	H34	1.093399
C17	C21	1.465042
C18	C22	1.383409
C18	H35	1.081110
C19	C22	1.384624
C20	C23	1.514874
C20	H36	1.098153
C20	H37	1.096487
C21	C25	1.392852
C21	C26	1.393673
C22	H38	1.081464
C23	C27	1.542175
C24	C31	1.486475
C25	H39	1.082369
C25	C28	1.386066
C26	H40	1.082533
C26	C29	1.385482
C28	H41	1.082125
C28	C30	1.387426
C29	H42	1.082059
C29	C30	1.388960
C30	H43	1.082273

Solvation input


CPCM Dielectric	-0.04314327Eh
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	-2061.57540034	Eh
Nuclear Repulsion	3406.12240389	Eh
Electronic Energy	-5467.69780422	Eh
One Electron Energy	-9609.81077737	Eh
Two Electron Energy	4142.11297314	Eh
Potential Energy	-4116.45257726	Eh
Kinetic Energy	2054.87717692	Eh
Virial Ratio	2.00325967
Dispersion correction	-0.025509087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.11673	25.10411	1.98738
y	0.76029	-0.51096	0.24933
z	-10.78915	9.63021	-1.15894
μ [Debye]			5.88193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57540034	Eh
Final Single Point Energy	-2061.60090943
CPCM Dielectric	-0.04314327	Eh
Nuclear Repulsion	3406.12240389	Eh
Dispersion correction	-0.025509087	Eh

Report data

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