Transfluthrin_CONF61_gas

Title:	Transfluthrin_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407539
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_CONF61_gas
Cl	-1.381502	1.757257	0.337059
Cl	-3.833559	2.914262	-0.656394
F	1.280094	0.479428	1.738285
F	3.750281	-1.784277	-1.559813
F	5.099025	0.464356	-2.086351
F	2.620949	2.735956	1.191476
O	0.374158	-1.772762	-0.104066
O	-0.589029	-2.176280	1.884255
C	-3.246870	-2.177263	0.241995
C	-1.913552	-1.490092	0.013091
C	-3.019077	-0.808681	0.789639
C	-3.371882	-3.333737	1.203385
C	-4.107004	-2.328556	-0.990208
C	-3.676767	0.387628	0.219071
C	-0.674196	-1.857876	0.730110
C	-3.047351	1.533694	-0.003986
C	1.685744	-1.950453	0.417281
C	2.482450	-0.714409	0.113148
C	2.217116	0.465080	0.794992
C	3.461913	-0.684309	-0.866639
C	4.161035	0.478467	-1.144127
C	2.907564	1.628130	0.514988
C	3.888104	1.642822	-0.457584
H	-1.751660	-1.128832	-0.995647
H	-2.843204	-0.763139	1.861776
H	-4.420059	-3.469783	1.475362
H	-3.028848	-4.261072	0.741517
H	-2.804865	-3.186486	2.118393
H	-3.857243	-3.249595	-1.518756
H	-5.163125	-2.382197	-0.718265
H	-3.985712	-1.503104	-1.692343
H	-4.735105	0.342604	-0.010307
H	2.124294	-2.822778	-0.064755
H	1.658233	-2.139430	1.490636
H	4.431372	2.551558	-0.677839

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	1.715035
Cl2	C16	1.717477
F3	C19	1.329668
F4	C20	1.331757
F5	C21	1.329590
F6	C22	1.329309
O7	C17	1.422545
O7	C15	1.342438
O8	C15	1.200285
C9	C13	1.510313
C9	C12	1.509083
C9	C10	1.517346
C9	C11	1.491583
C10	C11	1.513120
C10	H24	1.083637
C10	C15	1.478305
C11	H25	1.087420
C11	C14	1.479615
C12	H27	1.091304
C12	H28	1.086476
C12	H26	1.091400
C13	H31	1.090448
C13	H29	1.090897
C13	H30	1.091889
C14	C16	1.326419
C14	H32	1.083845
C17	H34	1.090211
C17	C18	1.501680
C17	H33	1.088869
C18	C20	1.385726
C18	C19	1.387987
C19	C22	1.381234
C20	C21	1.384853
C21	C23	1.378969
C22	C23	1.381148
C23	H35	1.081413

Total SCF energy

	Value	Units
Total Energy	-2049.14899819	Eh
Nuclear Repulsion	2312.91285728	Eh
Electronic Energy	-4362.06185546	Eh
One Electron Energy	-7422.34500934	Eh
Two Electron Energy	3060.28315388	Eh
Potential Energy	-4092.73502307	Eh
Kinetic Energy	2043.58602488	Eh
Virial Ratio	2.00272216
Dispersion correction	-0.018334297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.71604	27.40167	-0.31438
y	-28.81061	28.36563	-0.44498
z	2.68104	-3.11211	-0.43106
μ [Debye]			1.76587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14899819	Eh
Final Single Point Energy	-2049.16733248
Nuclear Repulsion	2312.91285728	Eh
Dispersion correction	-0.018334297	Eh

Report data

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