Transfluthrin_CONF46_octanol

Title:	Transfluthrin_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406247
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_CONF46_octanol
Cl	-1.452069	0.256117	1.707951
Cl	-4.078937	-0.446318	2.679470
F	3.546404	1.726795	-1.669325
F	1.189859	-1.706304	0.524152
F	2.184738	-0.886950	2.866244
F	4.616406	2.467783	0.661881
O	0.345900	-0.608763	-1.895728
O	0.110810	1.608055	-1.843117
C	-2.699301	-0.697014	-2.354001
C	-1.814664	0.260596	-1.568573
C	-2.316738	-1.026865	-0.951765
C	-2.144177	-1.532766	-3.481305
C	-4.095298	-0.188287	-2.622362
C	-3.275983	-0.974187	0.173499
C	-0.376867	0.504461	-1.790864
C	-2.977342	-0.459241	1.357787
C	1.762274	-0.483825	-1.952463
C	2.332221	-0.012218	-0.643249
C	3.205713	1.059749	-0.566402
C	2.011335	-0.657504	0.542535
C	2.532722	-0.242355	1.752573
C	3.753108	1.452755	0.641777
C	3.416473	0.814107	1.814950
H	-2.321311	1.165823	-1.253355
H	-1.569902	-1.809437	-0.849764
H	-2.853792	-2.323905	-3.731097
H	-1.997788	-0.929581	-4.379317
H	-1.198952	-2.012847	-3.239358
H	-4.120422	0.397147	-3.543124
H	-4.790207	-1.021953	-2.742573
H	-4.472107	0.446086	-1.819243
H	-4.258949	-1.413104	0.043058
H	2.064151	0.164731	-2.773920
H	2.124208	-1.486248	-2.178292
H	3.836205	1.131972	2.760823

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	1.720700
Cl2	C16	1.720617
F3	C19	1.333214
F4	C20	1.332345
F5	C21	1.332989
F6	C22	1.332655
O7	C17	1.423005
O7	C15	1.331411
O8	C15	1.207675
C9	C13	1.509844
C9	C10	1.522004
C9	C11	1.490444
C9	C12	1.509125
C10	H24	1.084200
C10	C11	1.513303
C10	C15	1.475176
C11	C14	1.479576
C11	H25	1.086548
C12	H28	1.087413
C12	H27	1.091644
C12	H26	1.091719
C13	H31	1.090603
C13	H29	1.091406
C13	H30	1.091947
C14	H32	1.084382
C14	C16	1.325479
C17	H33	1.089287
C17	H34	1.089425
C17	C18	1.503760
C18	C20	1.387604
C18	C19	1.384921
C19	C22	1.383399
C20	C21	1.381443
C21	C23	1.378774
C22	C23	1.377508
C23	H35	1.082538

Solvation input


CPCM Dielectric	-0.02191518Eh
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	-2049.16321974	Eh
Nuclear Repulsion	2362.06804687	Eh
Electronic Energy	-4411.23126661	Eh
One Electron Energy	-7521.08343538	Eh
Two Electron Energy	3109.85216877	Eh
Potential Energy	-4092.71918765	Eh
Kinetic Energy	2043.55596791	Eh
Virial Ratio	2.00274387
Dispersion correction	-0.019782294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.64118	21.13548	-0.50570
y	-8.50461	6.96081	-1.54381
z	-30.40873	29.47167	-0.93706
μ [Debye]			4.76690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16321974	Eh
Final Single Point Energy	-2049.18300203
CPCM Dielectric	-0.02191518	Eh
Nuclear Repulsion	2362.06804687	Eh
Dispersion correction	-0.019782294	Eh

Report data

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