Transfluthrin_CONF9_gas

Title:	Transfluthrin_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407520
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_CONF9_gas
Cl	-2.083908	1.364187	2.130521
Cl	-4.222769	2.703376	0.733097
F	0.969478	1.552342	-1.016098
F	4.113552	-1.939336	-0.799892
F	5.058769	-0.941188	1.499733
F	1.883109	2.504055	1.313684
O	0.529396	-0.822697	-2.284385
O	0.408845	-2.067289	-0.432743
C	-2.673458	-2.053175	-0.880951
C	-1.583671	-1.155645	-1.412932
C	-2.335966	-0.800350	-0.132239
C	-2.356630	-3.372899	-0.219007
C	-3.931398	-2.108390	-1.717441
C	-3.199361	0.385820	-0.116915
C	-0.136830	-1.434382	-1.295450
C	-3.166900	1.347651	0.798178
C	1.945442	-0.843365	-2.223816
C	2.497549	-0.239516	-0.958395
C	1.965958	0.915731	-0.404570
C	3.552907	-0.843031	-0.292858
C	4.047429	-0.327904	0.890806
C	2.443395	1.417315	0.792844
C	3.491164	0.803995	1.447892
H	-1.848375	-0.570504	-2.285922
H	-1.755904	-0.960541	0.769460
H	-1.505377	-3.319045	0.453318
H	-3.222467	-3.702533	0.357734
H	-2.144598	-4.140401	-0.964999
H	-3.859291	-2.915310	-2.447873
H	-4.803312	-2.303620	-1.091306
H	-4.118729	-1.190784	-2.274679
H	-3.921328	0.506236	-0.914794
H	2.268346	-0.268564	-3.092021
H	2.317069	-1.861587	-2.342217
H	3.869709	1.204970	2.378011

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	1.717056
Cl2	C16	1.719618
F3	C19	1.331245
F4	C20	1.331650
F5	C21	1.330307
F6	C22	1.328984
O7	C17	1.417491
O7	C15	1.340152
O8	C15	1.201081
C9	C10	1.508708
C9	C12	1.510040
C9	C13	1.511680
C9	C11	1.498012
C10	C11	1.527206
C10	H24	1.083776
C10	C15	1.478122
C11	C14	1.467203
C11	H25	1.084064
C12	H26	1.086072
C12	H28	1.091110
C12	H27	1.091312
C13	H29	1.090803
C13	H31	1.089774
C13	H30	1.091052
C14	H32	1.082750
C14	C16	1.327994
C17	H34	1.090368
C17	H33	1.090157
C17	C18	1.506899
C18	C19	1.387050
C18	C20	1.385984
C19	C22	1.383233
C20	C21	1.382378
C21	C23	1.378757
C22	C23	1.379518
C23	H35	1.081295

Total SCF energy

	Value	Units
Total Energy	-2049.14834339	Eh
Nuclear Repulsion	2317.98728390	Eh
Electronic Energy	-4367.13562729	Eh
One Electron Energy	-7432.65130691	Eh
Two Electron Energy	3065.51567962	Eh
Potential Energy	-4092.73608723	Eh
Kinetic Energy	2043.58774384	Eh
Virial Ratio	2.00272100
Dispersion correction	-0.017913319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.33122	19.99203	-0.33919
y	-24.91764	24.59024	-0.32740
z	-15.51136	14.62277	-0.88859
μ [Debye]			2.55679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14834339	Eh
Final Single Point Energy	-2049.16625671
Nuclear Repulsion	2317.9872839	Eh
Dispersion correction	-0.017913319	Eh

Report data

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