Transfluthrin_CONF20_octanol

Title:	Transfluthrin_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414329
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_CONF20_octanol
Cl	-4.743104	1.396075	1.203000
Cl	-6.251259	0.755919	-1.170561
F	3.180713	2.471613	-0.759001
F	2.342356	-1.397389	1.782770
F	4.735504	-2.374072	1.069005
F	5.568595	1.503407	-1.444703
O	0.260586	0.299007	0.638544
O	0.620959	0.643205	-1.533654
C	-1.817018	-1.777706	-0.089470
C	-1.262477	-0.631821	-0.904785
C	-2.517622	-0.449716	-0.057169
C	-1.167133	-2.259439	1.185961
C	-2.401336	-2.913617	-0.897179
C	-3.792523	-0.214356	-0.743893
C	-0.039293	0.154954	-0.647998
C	-4.784434	0.543151	-0.292062
C	1.369948	1.126958	0.977757
C	2.691793	0.565201	0.535487
C	3.541572	1.275071	-0.297384
C	3.124278	-0.675555	0.978374
C	4.357900	-1.179973	0.612866
C	4.780052	0.774711	-0.654368
C	5.200922	-0.458688	-0.206329
H	-1.445074	-0.717385	-1.970133
H	-2.371720	0.109503	0.859551
H	-0.261926	-2.831599	0.975277
H	-0.914711	-1.460394	1.877607
H	-1.860056	-2.925383	1.703866
H	-3.206294	-3.403246	-0.345845
H	-2.799223	-2.597737	-1.860886
H	-1.632959	-3.663087	-1.095372
H	-3.946277	-0.689901	-1.705312
H	1.340870	1.196528	2.064242
H	1.221327	2.131982	0.584732
H	6.169641	-0.851304	-0.488229

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	1.721743
Cl2	C16	1.722964
F3	C19	1.332300
F4	C20	1.333979
F5	C21	1.332862
F6	C22	1.333202
O7	C15	1.328860
O7	C17	1.425220
O8	C15	1.207770
C9	C12	1.510345
C9	C13	1.511329
C9	C11	1.501814
C9	C10	1.511723
C10	H24	1.084264
C10	C11	1.525452
C10	C15	1.476866
C11	H25	1.083692
C11	C14	1.467091
C12	H26	1.091400
C12	H27	1.086538
C12	H28	1.091719
C13	H31	1.091508
C13	H30	1.089415
C13	H29	1.091633
C14	C16	1.327349
C14	H32	1.083563
C17	C18	1.502813
C17	H33	1.089098
C17	H34	1.089326
C18	C19	1.385537
C18	C20	1.386603
C19	C22	1.382617
C20	C21	1.381976
C21	C23	1.379137
C22	C23	1.378094
C23	H35	1.082604

Solvation input


CPCM Dielectric	-0.02213620Eh
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	-2049.16553288	Eh
Nuclear Repulsion	2228.20726203	Eh
Electronic Energy	-4277.37279491	Eh
One Electron Energy	-7252.74737441	Eh
Two Electron Energy	2975.37457951	Eh
Potential Energy	-4092.70349530	Eh
Kinetic Energy	2043.53796243	Eh
Virial Ratio	2.00275384
Dispersion correction	-0.017520883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.03682	9.28215	0.24533
y	-17.87209	16.85954	-1.01255
z	-0.01218	0.81390	0.80173
μ [Debye]			3.34149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16553288	Eh
Final Single Point Energy	-2049.18305376
CPCM Dielectric	-0.0221362	Eh
Nuclear Repulsion	2228.20726203	Eh
Dispersion correction	-0.017520883	Eh

Report data

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