Transfluthrin_CONF59_water

Title:	Transfluthrin_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403285
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_CONF59_water
Cl	-1.533204	1.829192	0.127754
Cl	-4.086036	2.866208	-0.732927
F	1.086778	0.556823	1.424621
F	4.040882	-1.919909	-1.270434
F	5.494710	0.280802	-1.686257
F	2.519897	2.767566	0.959400
O	0.358469	-1.751078	-0.158141
O	-0.576277	-2.003583	1.867242
C	-3.228965	-2.160882	0.191029
C	-1.921255	-1.409714	-0.020321
C	-3.062140	-0.792838	0.756659
C	-3.306914	-3.335568	1.132888
C	-4.068419	-2.333433	-1.051302
C	-3.784393	0.371391	0.199426
C	-0.677008	-1.754278	0.689369
C	-3.211500	1.530200	-0.091072
C	1.680405	-1.969475	0.338340
C	2.510857	-0.744446	0.082168
C	2.162793	0.476813	0.640645
C	3.648441	-0.776326	-0.707632
C	4.403024	0.363320	-0.926160
C	2.905443	1.616922	0.408807
C	4.039081	1.572194	-0.375537
H	-1.773624	-1.041598	-1.028692
H	-2.911155	-0.751612	1.832701
H	-2.813869	-3.155205	2.084475
H	-4.353364	-3.558485	1.345459
H	-2.866653	-4.226647	0.683242
H	-5.124688	-2.415099	-0.788746
H	-3.960528	-1.503286	-1.749755
H	-3.787077	-3.247053	-1.577008
H	-4.853207	0.282365	0.040185
H	2.082699	-2.830258	-0.190721
H	1.673036	-2.210630	1.401020
H	4.628654	2.462750	-0.550657

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	1.718708
Cl2	C16	1.720961
F3	C19	1.333727
F4	C20	1.333618
F5	C21	1.332792
F6	C22	1.332584
O7	C17	1.428883
O7	C15	1.338094
O8	C15	1.208174
C9	C13	1.509253
C9	C12	1.507668
C9	C11	1.489736
C9	C10	1.522835
C10	H24	1.083567
C10	C11	1.511904
C10	C15	1.473274
C11	H25	1.087365
C11	C14	1.479049
C12	H28	1.090886
C12	H26	1.086804
C12	H27	1.090842
C13	H30	1.090239
C13	H31	1.090973
C13	H29	1.091471
C14	H32	1.084272
C14	C16	1.324928
C17	C18	1.501989
C17	H34	1.089724
C17	H33	1.087517
C18	C19	1.387270
C18	C20	1.385243
C19	C22	1.380263
C20	C21	1.384176
C21	C23	1.377322
C22	C23	1.379250
C23	H35	1.082291

Solvation input


CPCM Dielectric	-0.02356682Eh
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	-2049.15259354	Eh
Nuclear Repulsion	2305.68615161	Eh
Electronic Energy	-4354.83874515	Eh
One Electron Energy	-7408.30478888	Eh
Two Electron Energy	3053.46604373	Eh
Potential Energy	-4092.70459790	Eh
Kinetic Energy	2043.55200436	Eh
Virial Ratio	2.00274061
Dispersion correction	-0.018249045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.20711	26.79020	-0.41691
y	-28.79172	28.00859	-0.78313
z	2.62186	-3.39341	-0.77155
μ [Debye]			2.98853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15259354	Eh
Final Single Point Energy	-2049.17084258
CPCM Dielectric	-0.02356682	Eh
Nuclear Repulsion	2305.68615161	Eh
Dispersion correction	-0.018249045	Eh

Report data

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