Transfluthrin_CONF74_gas

Title:	Transfluthrin_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443497
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_CONF74_gas
Cl	-1.673852	-0.422286	1.773688
Cl	-4.379646	0.127104	2.615808
F	4.055279	1.588820	-1.827078
F	1.215568	-1.089988	0.792010
F	2.519318	-0.309586	3.000640
F	5.394062	2.310240	0.376857
O	0.469266	0.196674	-1.662489
O	-0.257747	-1.891645	-2.048112
C	-3.030801	-0.496238	-2.363576
C	-1.815087	-0.160737	-1.514402
C	-2.901777	-1.071563	-0.993138
C	-2.922102	-1.413213	-3.556895
C	-3.995832	0.646061	-2.577264
C	-3.770229	-0.633739	0.122398
C	-0.481875	-0.744257	-1.774463
C	-3.329715	-0.344109	1.339723
C	1.828329	-0.198901	-1.795412
C	2.587556	0.237915	-0.575275
C	3.662929	1.108639	-0.647860
C	2.226649	-0.233765	0.679245
C	2.904573	0.157467	1.817459
C	4.356617	1.486761	0.489783
C	3.979159	1.019972	1.730777
H	-1.796107	0.847446	-1.117336
H	-2.616941	-2.120507	-0.958952
H	-2.552515	-0.871454	-4.429371
H	-2.263977	-2.260371	-3.384599
H	-3.910200	-1.803069	-3.807897
H	-5.001776	0.268207	-2.771295
H	-4.052030	1.313671	-1.717172
H	-3.697802	1.242916	-3.440330
H	-4.838918	-0.574615	-0.048670
H	2.231293	0.275760	-2.688898
H	1.907603	-1.278811	-1.927381
H	4.517364	1.320109	2.619410

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	1.713569
Cl2	C16	1.718368
F3	C19	1.332317
F4	C20	1.329706
F5	C21	1.329089
F6	C22	1.329346
O7	C17	1.421689
O7	C15	1.342594
O8	C15	1.200673
C9	C10	1.520401
C9	C13	1.510561
C9	C11	1.491894
C9	C12	1.508863
C10	H24	1.083723
C10	C11	1.510700
C10	C15	1.478371
C11	C14	1.479973
C11	H25	1.087467
C12	H26	1.091472
C12	H28	1.091479
C12	H27	1.086504
C13	H31	1.090844
C13	H30	1.090238
C13	H29	1.091946
C14	H32	1.083908
C14	C16	1.326581
C17	H34	1.090828
C17	H33	1.089036
C17	C18	1.501988
C18	C19	1.385589
C18	C20	1.388004
C19	C22	1.385067
C20	C21	1.381367
C21	C23	1.380639
C22	C23	1.378562
C23	H35	1.081395

Total SCF energy

	Value	Units
Total Energy	-2049.14917423	Eh
Nuclear Repulsion	2296.27273376	Eh
Electronic Energy	-4345.42190798	Eh
One Electron Energy	-7389.08560376	Eh
Two Electron Energy	3043.66369578	Eh
Potential Energy	-4092.73581457	Eh
Kinetic Energy	2043.58664034	Eh
Virial Ratio	2.00272195
Dispersion correction	-0.017985167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.90978	24.63688	-0.27290
y	-5.34122	5.74346	0.40224
z	-30.34377	29.80708	-0.53670
μ [Debye]			1.84050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14917423	Eh
Final Single Point Energy	-2049.16715939
Nuclear Repulsion	2296.27273376	Eh
Dispersion correction	-0.017985167	Eh

Report data

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