Transfluthrin_CONF78_gas

Title:	Transfluthrin_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403388
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_CONF78_gas
Cl	-4.354724	-0.721464	1.864775
Cl	-5.062843	2.072935	1.720990
F	2.936562	2.205625	-1.355648
F	2.956127	-2.353102	-0.200851
F	4.150100	-1.757636	2.111673
F	4.174188	2.788125	0.956215
O	0.856940	0.190099	-2.133198
O	0.153165	-1.419348	-0.751750
C	-2.617151	-0.518377	-1.979867
C	-1.384640	0.241236	-1.524610
C	-2.473283	-0.111038	-0.541295
C	-2.539734	-1.988245	-2.311076
C	-3.575741	0.239799	-2.866471
C	-3.298815	0.954133	0.049258
C	-0.072737	-0.434459	-1.400053
C	-4.124352	0.786192	1.074959
C	2.166849	-0.368998	-2.120961
C	2.884212	-0.083507	-0.831573
C	3.220228	1.223066	-0.503805
C	3.218143	-1.082085	0.071457
C	3.852607	-0.777451	1.264249
C	3.860271	1.525138	0.682702
C	4.177032	0.524766	1.579372
H	-1.330039	1.270992	-1.861641
H	-2.219067	-0.923308	0.130663
H	-3.536178	-2.428539	-2.249132
H	-2.177071	-2.137610	-3.330142
H	-1.891603	-2.542973	-1.637112
H	-3.583131	1.311631	-2.670621
H	-3.313512	0.101338	-3.916407
H	-4.594015	-0.126295	-2.725733
H	-3.241993	1.950445	-0.372385
H	2.680967	0.107854	-2.954014
H	2.133708	-1.440535	-2.314428
H	4.675114	0.757495	2.510722

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	1.717529
Cl2	C16	1.718671
F3	C19	1.330987
F4	C20	1.326005
F5	C21	1.329433
F6	C22	1.329846
O7	C15	1.338609
O7	C17	1.424290
O8	C15	1.200556
C9	C11	1.502036
C9	C12	1.508710
C9	C10	1.517681
C9	C13	1.509898
C10	H24	1.084882
C10	C11	1.508691
C10	C15	1.480935
C11	C14	1.471341
C11	H25	1.084406
C12	H27	1.091939
C12	H26	1.091145
C12	H28	1.087209
C13	H30	1.091009
C13	H29	1.089603
C13	H31	1.091198
C14	H32	1.083351
C14	C16	1.327320
C17	C18	1.502876
C17	H34	1.089366
C17	H33	1.088890
C18	C19	1.388334
C18	C20	1.387131
C19	C22	1.381558
C20	C21	1.384955
C21	C23	1.378522
C22	C23	1.380253
C23	H35	1.081509

Total SCF energy

	Value	Units
Total Energy	-2049.15155405	Eh
Nuclear Repulsion	2225.50647330	Eh
Electronic Energy	-4274.65802735	Eh
One Electron Energy	-7247.50937173	Eh
Two Electron Energy	2972.85134437	Eh
Potential Energy	-4092.73456065	Eh
Kinetic Energy	2043.58300659	Eh
Virial Ratio	2.00272489
Dispersion correction	-0.016870040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.57573	15.75105	0.17532
y	-7.05648	7.32251	0.26603
z	-26.00340	24.95233	-1.05107
μ [Debye]			2.79164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15155405	Eh
Final Single Point Energy	-2049.16842409
Nuclear Repulsion	2225.5064733	Eh
Dispersion correction	-0.016870040	Eh

Report data

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