Transfluthrin_CONF25_water

Title:	Transfluthrin_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406201
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_CONF25_water
Cl	-3.138090	-2.615130	0.896807
Cl	-4.767188	-0.826449	2.466054
F	3.855116	1.586371	-1.789725
F	1.404641	-1.517266	0.761206
F	2.808093	-0.835245	2.926629
F	5.287697	2.218987	0.359727
O	0.360462	-0.169519	-1.519368
O	0.627690	2.045373	-1.481086
C	-2.620084	0.738946	-2.013760
C	-1.526202	1.167149	-1.058964
C	-2.384536	-0.040843	-0.748396
C	-2.275292	0.069315	-3.320667
C	-3.808081	1.662879	-2.121170
C	-3.307564	0.030025	0.390226
C	-0.085333	1.074204	-1.375148
C	-3.681235	-0.999096	1.139806
C	1.752623	-0.356000	-1.775725
C	2.581782	0.015836	-0.579672
C	3.583314	0.969844	-0.640200
C	2.351486	-0.585453	0.648044
C	3.082335	-0.239166	1.766949
C	4.327565	1.301624	0.476491
C	4.082525	0.707065	1.694539
H	-1.752040	2.071350	-0.504038
H	-1.909331	-1.002193	-0.899335
H	-1.962178	0.808258	-4.060236
H	-1.487202	-0.675319	-3.230503
H	-3.157272	-0.437422	-3.715530
H	-4.706088	1.100290	-2.382016
H	-4.009618	2.209136	-1.200864
H	-3.639417	2.400599	-2.907058
H	-3.716579	0.998083	0.654168
H	2.058637	0.195749	-2.663263
H	1.857904	-1.416450	-1.997206
H	4.660712	0.973482	2.569815

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	1.722098
Cl2	C16	1.722798
F3	C19	1.332437
F4	C20	1.333265
F5	C21	1.332433
F6	C22	1.333057
O7	C17	1.427798
O7	C15	1.329052
O8	C15	1.209460
C9	C13	1.508816
C9	C10	1.513794
C9	C12	1.508407
C9	C11	1.504892
C10	H24	1.084677
C10	C11	1.514079
C10	C15	1.478078
C11	C14	1.467468
C11	H25	1.082957
C12	H27	1.087978
C12	H28	1.091141
C12	H26	1.091348
C13	H30	1.089026
C13	H31	1.091008
C13	H29	1.091313
C14	C16	1.326872
C14	H32	1.083557
C17	H33	1.088942
C17	H34	1.088436
C17	C18	1.502102
C18	C20	1.386316
C18	C19	1.384508
C19	C22	1.382384
C20	C21	1.380581
C21	C23	1.378759
C22	C23	1.377384
C23	H35	1.082306

Solvation input


CPCM Dielectric	-0.02720778Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.15454520	Eh
Nuclear Repulsion	2266.32961777	Eh
Electronic Energy	-4315.48416298	Eh
One Electron Energy	-7329.26281479	Eh
Two Electron Energy	3013.77865182	Eh
Potential Energy	-4092.71536479	Eh
Kinetic Energy	2043.56081959	Eh
Virial Ratio	2.00273724
Dispersion correction	-0.017449475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.36435	18.07522	-0.28913
y	9.95922	-10.25457	-0.29535
z	-25.77262	24.89475	-0.87787
μ [Debye]			2.46632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1545452	Eh
Final Single Point Energy	-2049.17199468
CPCM Dielectric	-0.02720778	Eh
Nuclear Repulsion	2266.32961777	Eh
Dispersion correction	-0.017449475	Eh

Report data

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