Transfluthrin_CONF50_gas

Title:	Transfluthrin_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407545
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_CONF50_gas
Cl	-1.209237	0.031543	1.755204
Cl	-3.897246	-0.330910	2.751394
F	3.327043	1.807798	-1.660108
F	1.440533	-1.956960	0.433401
F	2.194075	-1.000556	2.824446
F	4.097047	2.740571	0.722027
O	0.396264	-0.722293	-1.946019
O	0.204623	1.502600	-1.975379
C	-2.669318	-0.748910	-2.323338
C	-1.743570	0.215813	-1.605594
C	-2.265489	-1.025833	-0.913874
C	-2.164501	-1.655306	-3.419883
C	-4.058908	-0.217949	-2.588165
C	-3.199538	-0.887327	0.224849
C	-0.302723	0.420321	-1.870432
C	-2.821101	-0.453429	1.419777
C	1.812818	-0.603697	-1.986266
C	2.338826	-0.089433	-0.675077
C	3.030608	1.106918	-0.572398
C	2.080323	-0.791786	0.494111
C	2.476110	-0.306183	1.725549
C	3.437347	1.587872	0.660499
C	3.159052	0.890203	1.817180
H	-2.212450	1.149520	-1.316917
H	-1.527926	-1.813485	-0.787500
H	-2.879910	-2.462551	-3.585814
H	-2.063257	-1.108490	-4.358854
H	-1.204719	-2.109334	-3.189416
H	-4.401975	0.465351	-1.810925
H	-4.087368	0.322828	-3.535006
H	-4.778536	-1.036568	-2.654241
H	-4.235425	-1.179621	0.100135
H	2.131508	0.032713	-2.810931
H	2.174834	-1.612901	-2.177828
H	3.473090	1.272557	2.778821

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	1.716338
Cl2	C16	1.716480
F3	C19	1.327486
F4	C20	1.330657
F5	C21	1.330140
F6	C22	1.329551
O7	C17	1.422079
O7	C15	1.341590
O8	C15	1.199892
C9	C13	1.510964
C9	C10	1.517516
C9	C11	1.492097
C9	C12	1.509571
C10	H24	1.083970
C10	C11	1.514120
C10	C15	1.479190
C11	C14	1.479298
C11	H25	1.086446
C12	H28	1.086480
C12	H27	1.091295
C12	H26	1.091324
C13	H29	1.090273
C13	H30	1.090760
C13	H31	1.091956
C14	H32	1.083536
C14	C16	1.326399
C17	H33	1.089336
C17	H34	1.089148
C17	C18	1.503452
C18	C20	1.388209
C18	C19	1.385771
C19	C22	1.384481
C20	C21	1.381628
C21	C23	1.380632
C22	C23	1.379167
C23	H35	1.081466

Total SCF energy

	Value	Units
Total Energy	-2049.14628226	Eh
Nuclear Repulsion	2378.09704537	Eh
Electronic Energy	-4427.24332763	Eh
One Electron Energy	-7552.80271411	Eh
Two Electron Energy	3125.55938648	Eh
Potential Energy	-4092.73656807	Eh
Kinetic Energy	2043.59028580	Eh
Virial Ratio	2.00271874
Dispersion correction	-0.020061517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.89134	21.43661	-0.45473
y	-8.55157	7.61022	-0.94135
z	-30.18892	29.54973	-0.63919
μ [Debye]			3.11459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14628226	Eh
Final Single Point Energy	-2049.16634378
Nuclear Repulsion	2378.09704537	Eh
Dispersion correction	-0.020061517	Eh

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