Transfluthrin_CONF26_octanol

Title:	Transfluthrin_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403366
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF26_octanol
Cl	-3.191011	-2.485431	1.334717
Cl	-5.056212	-0.491828	2.268039
F	3.726924	1.109525	-2.064592
F	1.490017	-1.267006	1.325591
F	2.905829	0.054044	3.175851
F	5.145118	2.407503	-0.217611
O	0.347155	-0.608413	-1.269806
O	0.613455	1.523989	-1.870805
C	-2.571794	0.168092	-2.282209
C	-1.562451	0.772385	-1.331160
C	-2.460806	-0.356405	-0.873738
C	-2.106449	-0.736836	-3.396628
C	-3.733143	1.046134	-2.677769
C	-3.479722	-0.078218	0.145185
C	-0.102862	0.618106	-1.522129
C	-3.851294	-0.910684	1.109925
C	1.742581	-0.851241	-1.443423
C	2.565602	-0.117738	-0.422514
C	3.509371	0.831270	-0.780048
C	2.385221	-0.360495	0.931025
C	3.116449	0.318714	1.886167
C	4.246509	1.504546	0.176698
C	4.055884	1.259477	1.519670
H	-1.816596	1.767933	-0.982287
H	-1.985029	-1.326081	-0.795977
H	-2.942503	-1.336030	-3.762034
H	-1.729034	-0.151405	-4.237582
H	-1.323237	-1.428743	-3.090469
H	-4.009049	1.764092	-1.906548
H	-3.484186	1.616290	-3.574717
H	-4.613389	0.441090	-2.903929
H	-3.969741	0.888058	0.124916
H	2.052497	-0.601254	-2.457377
H	1.856996	-1.927492	-1.324003
H	4.628857	1.790727	2.269000

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	C16	1.722305
Cl2	C16	1.722932
F3	C19	1.332219
F4	C20	1.333730
F5	C21	1.333303
F6	C22	1.333533
O7	C17	1.426998
O7	C15	1.330613
O8	C15	1.206362
C9	C13	1.508694
C9	C10	1.512758
C9	C12	1.509096
C9	C11	1.507052
C10	H24	1.085089
C10	C11	1.513421
C10	C15	1.480092
C11	C14	1.467577
C11	H25	1.082904
C12	H28	1.088986
C12	H27	1.091959
C12	H26	1.091577
C13	H29	1.089206
C13	H30	1.091592
C13	H31	1.091815
C14	H32	1.083614
C14	C16	1.327324
C17	C18	1.502546
C17	H34	1.088884
C17	H33	1.089332
C18	C20	1.386916
C18	C19	1.385333
C19	C22	1.382764
C20	C21	1.381418
C21	C23	1.379091
C22	C23	1.378394
C23	H35	1.082599

Solvation input


CPCM Dielectric	-0.02272415Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.16669411	Eh
Nuclear Repulsion	2258.81767859	Eh
Electronic Energy	-4307.98437270	Eh
One Electron Energy	-7314.24293673	Eh
Two Electron Energy	3006.25856403	Eh
Potential Energy	-4092.70349549	Eh
Kinetic Energy	2043.53680138	Eh
Virial Ratio	2.00275497
Dispersion correction	-0.017376181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.19019	16.97385	-0.21634
y	3.38902	-3.78746	-0.39844
z	-28.03693	27.22982	-0.80711
μ [Debye]			2.35303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16669411	Eh
Final Single Point Energy	-2049.18407029
CPCM Dielectric	-0.02272415	Eh
Nuclear Repulsion	2258.81767859	Eh
Dispersion correction	-0.017376181	Eh

Report data

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