Transfluthrin_CONF21_gas

Title:	Transfluthrin_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464807
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF21_gas
Cl	-4.705841	0.888704	1.684556
Cl	-6.368123	0.531792	-0.645412
F	3.278479	2.194215	-1.161784
F	2.093200	-0.895911	2.178387
F	4.397541	-2.219704	1.761436
F	5.574442	0.879796	-1.559044
O	0.178221	0.631416	0.476673
O	0.682593	0.704095	-1.695768
C	-1.678360	-1.704611	-0.331216
C	-1.286485	-0.429009	-1.045024
C	-2.451107	-0.441740	-0.072447
C	-0.840758	-2.265791	0.792727
C	-2.281055	-2.785392	-1.199047
C	-3.807435	-0.231693	-0.594395
C	-0.046450	0.347045	-0.812096
C	-4.817122	0.321894	0.066233
C	1.331577	1.410084	0.771087
C	2.618524	0.677197	0.513116
C	3.527589	1.108229	-0.441732
C	2.937410	-0.458085	1.244732
C	4.121173	-1.139992	1.034406
C	4.717335	0.430493	-0.646973
C	5.020862	-0.698535	0.085231
H	-1.547904	-0.410001	-2.097191
H	-2.253299	0.016826	0.888641
H	-0.507668	-1.511868	1.499200
H	-1.426117	-2.999841	1.348659
H	0.041202	-2.776724	0.402306
H	-2.984791	-3.389668	-0.624419
H	-2.811529	-2.395865	-2.066902
H	-1.498723	-3.448080	-1.571357
H	-4.014547	-0.542727	-1.610888
H	1.241139	1.647402	1.830105
H	1.309952	2.347069	0.215627
H	5.950308	-1.226841	-0.078170

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	1.718321
Cl2	C16	1.719331
F3	C19	1.326611
F4	C20	1.332702
F5	C21	1.330688
F6	C22	1.329804
O7	C15	1.338757
O7	C17	1.422404
O8	C15	1.199944
C9	C12	1.509883
C9	C13	1.511443
C9	C11	1.502978
C9	C10	1.513357
C10	C15	1.481284
C10	C11	1.517370
C10	H24	1.084323
C11	H25	1.083098
C11	C14	1.468392
C12	H26	1.085566
C12	H27	1.091116
C12	H28	1.091483
C13	H31	1.090786
C13	H30	1.089177
C13	H29	1.091142
C14	H32	1.083003
C14	C16	1.327537
C17	H34	1.089470
C17	C18	1.503298
C17	H33	1.089045
C18	C19	1.387055
C18	C20	1.387738
C19	C22	1.384538
C20	C21	1.382219
C21	C23	1.380311
C22	C23	1.379477
C23	H35	1.081516

Total SCF energy

	Value	Units
Total Energy	-2049.14909168	Eh
Nuclear Repulsion	2240.49277023	Eh
Electronic Energy	-4289.64186191	Eh
One Electron Energy	-7277.22495384	Eh
Two Electron Energy	2987.58309193	Eh
Potential Energy	-4092.72372051	Eh
Kinetic Energy	2043.57462883	Eh
Virial Ratio	2.00272780
Dispersion correction	-0.017878282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.17085	7.36268	0.19183
y	-15.44234	14.87308	-0.56926
z	-4.70015	5.08837	0.38822
μ [Debye]			1.81800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14909168	Eh
Final Single Point Energy	-2049.16696996
Nuclear Repulsion	2240.49277023	Eh
Dispersion correction	-0.017878282	Eh

Report data

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