Transfluthrin_CONF3_octanol

Title:	Transfluthrin_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406256
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_CONF3_octanol
Cl	-2.790446	0.899144	2.513611
Cl	-4.560018	2.514182	0.906891
F	1.826934	1.890126	-1.495434
F	3.590106	-2.276412	-0.214129
F	4.737788	-1.141853	1.902636
F	2.952116	3.016326	0.654341
O	0.620321	-0.673405	-2.152074
O	0.407615	-1.969614	-0.347403
C	-2.635365	-1.957497	-1.011137
C	-1.529231	-0.993160	-1.374389
C	-2.379176	-0.771686	-0.129398
C	-2.336725	-3.324533	-0.445359
C	-3.825232	-1.961952	-1.941501
C	-3.269715	0.393029	-0.094440
C	-0.093266	-1.288248	-1.207486
C	-3.506465	1.151869	0.968396
C	2.036025	-0.845573	-2.131701
C	2.673637	-0.226166	-0.920555
C	2.533966	1.127783	-0.661068
C	3.421960	-0.969815	-0.023519
C	4.016819	-0.382926	1.077169
C	3.117398	1.711083	0.446414
C	3.867458	0.962631	1.328316
H	-1.753346	-0.340603	-2.210327
H	-1.876434	-1.007784	0.801420
H	-3.250246	-3.740209	-0.016462
H	-2.002020	-4.007613	-1.227901
H	-1.584023	-3.314143	0.338288
H	-4.739519	-2.204410	-1.396999
H	-3.980421	-1.010972	-2.449923
H	-3.689600	-2.721026	-2.713914
H	-3.773566	0.673255	-1.011739
H	2.389486	-0.353867	-3.036411
H	2.292488	-1.900602	-2.215002
H	4.326133	1.421340	2.194424

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	1.721698
Cl2	C16	1.723268
F3	C19	1.333127
F4	C20	1.331090
F5	C21	1.333102
F6	C22	1.331995
O7	C17	1.426280
O7	C15	1.333973
O8	C15	1.206186
C9	C10	1.511764
C9	C12	1.509330
C9	C13	1.510424
C9	C11	1.499748
C10	C15	1.475442
C10	C11	1.523634
C10	H24	1.083905
C11	H25	1.083934
C11	C14	1.466575
C12	H28	1.086633
C12	H26	1.091448
C12	H27	1.091328
C13	H30	1.089468
C13	H31	1.091426
C13	H29	1.091416
C14	H32	1.083434
C14	C16	1.327219
C17	H34	1.088944
C17	H33	1.088673
C17	C18	1.502361
C18	C19	1.385648
C18	C20	1.384801
C19	C22	1.380995
C20	C21	1.381959
C21	C23	1.376919
C22	C23	1.378594
C23	H35	1.082100

Solvation input


CPCM Dielectric	-0.02111610Eh
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	-2049.16796281	Eh
Nuclear Repulsion	2262.92246261	Eh
Electronic Energy	-4312.09042543	Eh
One Electron Energy	-7322.70089703	Eh
Two Electron Energy	3010.61047160	Eh
Potential Energy	-4092.73802465	Eh
Kinetic Energy	2043.57006184	Eh
Virial Ratio	2.00273928
Dispersion correction	-0.016896949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.97440	18.77887	-0.19553
y	-23.35868	23.06556	-0.29313
z	-17.70016	16.18308	-1.51708
μ [Debye]			3.95874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16796281	Eh
Final Single Point Energy	-2049.18485976
CPCM Dielectric	-0.0211161	Eh
Nuclear Repulsion	2262.92246261	Eh
Dispersion correction	-0.016896949	Eh

Report data

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