Transfluthrin_CONF79_gas

Title:	Transfluthrin_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407529
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_CONF79_gas
Cl	-3.825375	-0.302967	2.181953
Cl	-4.594242	2.432345	1.679726
F	2.862078	2.141106	-1.364443
F	2.977016	-2.418075	-0.211840
F	3.964076	-1.781905	2.184409
F	3.890132	2.766466	1.035664
O	0.909025	0.054311	-2.261092
O	0.206652	-1.547223	-0.870574
C	-2.611392	-0.683340	-1.944593
C	-1.338305	0.093017	-1.669347
C	-2.361927	-0.122521	-0.575164
C	-2.588932	-2.183632	-2.106952
C	-3.615807	-0.007176	-2.847770
C	-3.110760	1.025924	-0.044921
C	-0.024021	-0.573705	-1.535077
C	-3.755990	1.041705	1.115411
C	2.236051	-0.458502	-2.178195
C	2.862428	-0.150693	-0.846676
C	3.120420	1.167458	-0.494637
C	3.168342	-1.137973	0.078186
C	3.695046	-0.811455	1.316537
C	3.652485	1.491813	0.738392
C	3.939765	0.502312	1.656600
H	-1.297338	1.080092	-2.116761
H	-2.069564	-0.862080	0.161830
H	-3.587289	-2.582892	-1.919858
H	-2.309824	-2.458324	-3.126007
H	-1.901557	-2.676210	-1.424331
H	-3.433583	-0.279621	-3.888481
H	-4.629210	-0.321716	-2.593397
H	-3.583509	1.080232	-2.786472
H	-3.143435	1.936959	-0.630263
H	2.778333	0.040911	-2.979388
H	2.252966	-1.529706	-2.375706
H	4.353048	0.752423	2.624188

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	1.717693
Cl2	C16	1.719011
F3	C19	1.330900
F4	C20	1.326417
F5	C21	1.329418
F6	C22	1.330258
O7	C17	1.425078
O7	C15	1.338685
O8	C15	1.201046
C9	C12	1.509219
C9	C11	1.500695
C9	C10	1.516325
C9	C13	1.510555
C10	H24	1.084516
C10	C11	1.513768
C10	C15	1.479827
C11	C14	1.469978
C11	H25	1.084243
C12	H26	1.091389
C12	H27	1.091710
C12	H28	1.086779
C13	H29	1.091106
C13	H31	1.089613
C13	H30	1.091158
C14	C16	1.327758
C14	H32	1.083364
C17	C18	1.503342
C17	H34	1.089392
C17	H33	1.088758
C18	C19	1.388529
C18	C20	1.386966
C19	C22	1.381543
C20	C21	1.384754
C21	C23	1.378954
C22	C23	1.380126
C23	H35	1.081473

Total SCF energy

	Value	Units
Total Energy	-2049.15168802	Eh
Nuclear Repulsion	2242.47637122	Eh
Electronic Energy	-4291.62805924	Eh
One Electron Energy	-7281.47978431	Eh
Two Electron Energy	2989.85172508	Eh
Potential Energy	-4092.72898289	Eh
Kinetic Energy	2043.57729488	Eh
Virial Ratio	2.00272776
Dispersion correction	-0.016851837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.94328	17.02888	0.08561
y	-9.64891	9.82689	0.17798
z	-26.30294	25.24984	-1.05310
μ [Debye]			2.72344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15168802	Eh
Final Single Point Energy	-2049.16853985
Nuclear Repulsion	2242.47637122	Eh
Dispersion correction	-0.016851837	Eh

Report data

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