Transfluthrin_CONF22_octanol

Title:	Transfluthrin_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464852
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF22_octanol
Cl	-2.877482	-2.465603	1.324490
Cl	-4.728000	-0.574604	2.476359
F	4.092335	1.070054	-1.931305
F	1.104473	-1.068724	1.015904
F	2.459540	-0.088845	3.088351
F	5.477823	1.987616	0.147474
O	0.368622	-0.363004	-1.542712
O	0.590208	1.847365	-1.733541
C	-2.605567	0.332397	-2.214807
C	-1.562251	0.959802	-1.314807
C	-2.377214	-0.226433	-0.837600
C	-2.190460	-0.513568	-3.393984
C	-3.828811	1.169859	-2.497382
C	-3.330286	-0.025783	0.259679
C	-0.105864	0.878442	-1.556992
C	-3.603218	-0.907484	1.213307
C	1.769962	-0.550443	-1.698677
C	2.545730	-0.017420	-0.526391
C	3.673106	0.768118	-0.702478
C	2.169449	-0.302686	0.778334
C	2.877415	0.195443	1.855331
C	4.394495	1.245611	0.376029
C	4.002967	0.969863	1.668095
H	-1.845588	1.927706	-0.915902
H	-1.849125	-1.171855	-0.820859
H	-1.385019	-1.209035	-3.166766
H	-3.040553	-1.105060	-3.739385
H	-1.868818	0.115819	-4.226447
H	-3.672024	1.770389	-3.395306
H	-4.697498	0.532715	-2.673357
H	-4.075852	1.857874	-1.689461
H	-3.850435	0.922848	0.315854
H	2.114897	-0.108368	-2.632553
H	1.901669	-1.628924	-1.779216
H	4.562996	1.349349	2.513096

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	1.722437
Cl2	C16	1.723730
F3	C19	1.333017
F4	C20	1.333202
F5	C21	1.332583
F6	C22	1.332820
O7	C17	1.422397
O7	C15	1.329108
O8	C15	1.206026
C9	C13	1.509144
C9	C10	1.513983
C9	C12	1.509447
C9	C11	1.503707
C10	H24	1.084547
C10	C11	1.516260
C10	C15	1.478626
C11	C14	1.467184
C11	H25	1.083042
C12	H26	1.088135
C12	H28	1.092051
C12	H27	1.091706
C13	H31	1.089555
C13	H29	1.091552
C13	H30	1.091575
C14	C16	1.327138
C14	H32	1.083333
C17	C18	1.503391
C17	H34	1.089474
C17	H33	1.089282
C18	C20	1.387541
C18	C19	1.385299
C19	C22	1.382599
C20	C21	1.381764
C21	C23	1.379004
C22	C23	1.377957
C23	H35	1.082437

Solvation input


CPCM Dielectric	-0.02264003Eh
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	-2049.16574646	Eh
Nuclear Repulsion	2275.83589016	Eh
Electronic Energy	-4325.00163662	Eh
One Electron Energy	-7348.26475245	Eh
Two Electron Energy	3023.26311582	Eh
Potential Energy	-4092.72004268	Eh
Kinetic Energy	2043.55429622	Eh
Virial Ratio	2.00274593
Dispersion correction	-0.017596267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.54914	18.24270	-0.30644
y	5.35353	-5.79873	-0.44520
z	-28.14803	27.23302	-0.91501
μ [Debye]			2.70120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16574646	Eh
Final Single Point Energy	-2049.18334273
CPCM Dielectric	-0.02264003	Eh
Nuclear Repulsion	2275.83589016	Eh
Dispersion correction	-0.017596267	Eh

Report data

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