Transfluthrin_CONF85_water

Title:	Transfluthrin_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403265
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_CONF85_water
Cl	-2.786571	1.311104	2.114536
Cl	-5.468270	1.532915	1.074413
F	2.695889	2.483840	-0.839408
F	2.514547	-2.191729	-0.379836
F	4.070056	-2.034788	1.800062
F	4.268801	2.631259	1.315822
O	0.372254	-0.243586	-1.427388
O	-0.313697	-0.499291	-3.533531
C	-2.157200	-1.992205	-0.858545
C	-1.881514	-0.838692	-1.801299
C	-2.288492	-0.577617	-0.364405
C	-1.027160	-2.822288	-0.301468
C	-3.391925	-2.807310	-1.156835
C	-3.597907	0.039713	-0.123665
C	-0.546839	-0.515728	-2.345551
C	-3.897782	0.849749	0.883330
C	1.702758	0.018583	-1.890486
C	2.569937	0.136966	-0.676251
C	3.028204	1.357894	-0.209021
C	2.939135	-0.996838	0.032195
C	3.741221	-0.917011	1.153367
C	3.840030	1.436813	0.909027
C	4.201945	0.303071	1.603089
H	-2.654267	-0.685210	-2.546301
H	-1.492886	-0.257701	0.298101
H	-0.649649	-3.519591	-1.051962
H	-0.194464	-2.226085	0.063495
H	-1.395203	-3.412015	0.539997
H	-3.804353	-3.225816	-0.237027
H	-4.175950	-2.232464	-1.647161
H	-3.138628	-3.640146	-1.815037
H	-4.392362	-0.169778	-0.829865
H	1.721467	0.934063	-2.480281
H	2.051425	-0.793730	-2.529874
H	4.831793	0.369138	2.480775

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	1.721484
Cl2	C16	1.723270
F3	C19	1.332507
F4	C20	1.333345
F5	C21	1.332581
F6	C22	1.332677
O7	C15	1.327334
O7	C17	1.432981
O8	C15	1.210753
C9	C10	1.515051
C9	C12	1.508762
C9	C13	1.509278
C9	C11	1.504151
C10	C15	1.477117
C10	H24	1.084312
C10	C11	1.516066
C11	H25	1.083628
C11	C14	1.467522
C12	H28	1.091465
C12	H26	1.091782
C12	H27	1.087216
C13	H31	1.091332
C13	H30	1.088835
C13	H29	1.091463
C14	H32	1.083404
C14	C16	1.326696
C17	H33	1.089179
C17	C18	1.496790
C17	H34	1.090980
C18	C19	1.385272
C18	C20	1.386980
C19	C22	1.383951
C20	C21	1.380848
C21	C23	1.379535
C22	C23	1.377707
C23	H35	1.082315

Solvation input


CPCM Dielectric	-0.02551949Eh
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	-2049.15557199	Eh
Nuclear Repulsion	2242.43770112	Eh
Electronic Energy	-4291.59327311	Eh
One Electron Energy	-7280.54975592	Eh
Two Electron Energy	2988.95648281	Eh
Potential Energy	-4092.68858718	Eh
Kinetic Energy	2043.53301519	Eh
Virial Ratio	2.00275139
Dispersion correction	-0.017256145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.82761	14.22028	0.39268
y	-22.32957	21.40003	-0.92955
z	-15.23751	15.72800	0.49049
μ [Debye]			2.85184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15557199	Eh
Final Single Point Energy	-2049.17282813
CPCM Dielectric	-0.02551949	Eh
Nuclear Repulsion	2242.43770112	Eh
Dispersion correction	-0.017256145	Eh

Report data

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