Transfluthrin_CONF53_water

Title:	Transfluthrin_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403289
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_CONF53_water
Cl	-1.344950	1.839955	-0.024889
Cl	-4.061369	2.824993	0.010390
F	1.104089	0.496456	2.027740
F	3.611531	-1.861254	-1.183870
F	4.930010	0.369266	-1.788634
F	2.400610	2.741106	1.383825
O	0.154269	-1.807471	0.617672
O	0.425288	-1.753346	-1.595999
C	-2.846794	-2.247332	-0.161206
C	-1.735299	-1.367670	-0.717012
C	-2.552418	-0.932297	0.476571
C	-2.523259	-3.513094	0.591392
C	-4.065495	-2.370958	-1.042505
C	-3.456710	0.231086	0.343450
C	-0.294389	-1.666833	-0.626884
C	-3.016895	1.464194	0.138281
C	1.556302	-1.993431	0.804956
C	2.318796	-0.750538	0.444560
C	2.038687	0.451047	1.078133
C	3.301739	-0.741284	-0.530702
C	3.985466	0.417498	-0.848615
C	2.711578	1.610820	0.748927
C	3.696292	1.607367	-0.217017
H	-1.980880	-0.896090	-1.662091
H	-2.041997	-0.983774	1.434158
H	-3.399073	-3.837215	1.155909
H	-2.261769	-4.316806	-0.098774
H	-1.706514	-3.396548	1.300263
H	-3.941116	-3.186358	-1.756529
H	-4.949511	-2.589757	-0.440746
H	-4.264542	-1.461933	-1.610723
H	-4.525460	0.079775	0.446729
H	1.911659	-2.858350	0.246905
H	1.671806	-2.217438	1.863944
H	4.228224	2.515239	-0.470689

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	1.721401
Cl2	C16	1.720191
F3	C19	1.333150
F4	C20	1.333016
F5	C21	1.333464
F6	C22	1.333170
O7	C17	1.426658
O7	C15	1.330411
O8	C15	1.210208
C9	C13	1.509041
C9	C12	1.507724
C9	C10	1.522546
C9	C11	1.490884
C10	H24	1.084376
C10	C11	1.510587
C10	C15	1.474396
C11	C14	1.479502
C11	H25	1.086348
C12	H27	1.091173
C12	H28	1.087729
C12	H26	1.091231
C13	H31	1.090329
C13	H29	1.090953
C13	H30	1.091545
C14	H32	1.084338
C14	C16	1.325174
C17	C18	1.502020
C17	H34	1.088566
C17	H33	1.088937
C18	C20	1.384702
C18	C19	1.386969
C19	C22	1.380664
C20	C21	1.382508
C21	C23	1.377797
C22	C23	1.379392
C23	H35	1.082374

Solvation input


CPCM Dielectric	-0.02672323Eh
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	-2049.15223844	Eh
Nuclear Repulsion	2353.77673949	Eh
Electronic Energy	-4402.92897793	Eh
One Electron Energy	-7504.60635642	Eh
Two Electron Energy	3101.67737849	Eh
Potential Energy	-4092.71347093	Eh
Kinetic Energy	2043.56123249	Eh
Virial Ratio	2.00273591
Dispersion correction	-0.019531183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.03151	23.12172	-0.90978
y	-29.65627	28.61968	-1.03658
z	0.00267	1.25473	1.25740
μ [Debye]			4.74389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15223844	Eh
Final Single Point Energy	-2049.17176962
CPCM Dielectric	-0.02672323	Eh
Nuclear Repulsion	2353.77673949	Eh
Dispersion correction	-0.019531183	Eh

Report data

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