Transfluthrin_CONF32_gas

Title:	Transfluthrin_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406304
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_CONF32_gas
Cl	-4.772984	-2.015927	1.553959
Cl	-5.610543	0.738607	1.724377
F	4.011072	-0.100794	-2.234456
F	1.987496	0.007649	2.004447
F	3.621482	2.019743	2.728316
F	5.641703	1.902988	-1.504646
O	0.774383	-0.536231	-0.837333
O	-0.277553	-2.508204	-0.823223
C	-2.577933	-0.881876	-2.198838
C	-1.510534	-0.487538	-1.201459
C	-2.860028	-0.999115	-0.729982
C	-2.462341	-2.158674	-2.995872
C	-3.188021	0.250588	-2.991205
C	-3.761149	-0.081554	-0.022457
C	-0.309920	-1.312900	-0.940564
C	-4.598425	-0.417404	0.951590
C	2.005920	-1.183592	-0.526156
C	2.961738	-0.100436	-0.128899
C	3.904504	0.407187	-1.008996
C	2.882589	0.467831	1.134869
C	3.723551	1.498853	1.509659
C	4.748666	1.439068	-0.635170
C	4.662087	1.992498	0.625169
H	-1.342504	0.579511	-1.108778
H	-2.838483	-2.014089	-0.350230
H	-2.083655	-2.992720	-2.411575
H	-3.445071	-2.436891	-3.379791
H	-1.800540	-2.020166	-3.852749
H	-3.187405	1.200363	-2.457622
H	-2.632127	0.402918	-3.917362
H	-4.220748	0.019674	-3.256894
H	-3.748606	0.964452	-0.302488
H	2.371583	-1.738346	-1.390588
H	1.871810	-1.899984	0.285424
H	5.319442	2.800309	0.916678

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	1.717147
Cl2	C16	1.719867
F3	C19	1.330847
F4	C20	1.330085
F5	C21	1.329236
F6	C22	1.329934
O7	C15	1.337753
O7	C17	1.425690
O8	C15	1.201486
C9	C10	1.513145
C9	C11	1.500287
C9	C12	1.509582
C9	C13	1.510804
C10	H24	1.084167
C10	C11	1.518267
C10	C15	1.480122
C11	H25	1.083904
C11	C14	1.467831
C12	H26	1.086480
C12	H27	1.091126
C12	H28	1.091514
C13	H29	1.089396
C13	H31	1.091071
C13	H30	1.090866
C14	H32	1.082914
C14	C16	1.327627
C17	C18	1.498208
C17	H34	1.090809
C17	H33	1.090277
C18	C19	1.386023
C18	C20	1.387913
C19	C22	1.384606
C20	C21	1.382277
C21	C23	1.380890
C22	C23	1.379215
C23	H35	1.081504

Total SCF energy

	Value	Units
Total Energy	-2049.15292539	Eh
Nuclear Repulsion	2172.53177874	Eh
Electronic Energy	-4221.68470412	Eh
One Electron Energy	-7141.16638684	Eh
Two Electron Energy	2919.48168271	Eh
Potential Energy	-4092.72487845	Eh
Kinetic Energy	2043.57195306	Eh
Virial Ratio	2.00273099
Dispersion correction	-0.015783932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.39756	14.81558	0.41801
y	-7.94924	8.59341	0.64417
z	-24.95752	24.25388	-0.70365
μ [Debye]			2.64739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15292539	Eh
Final Single Point Energy	-2049.16870932
Nuclear Repulsion	2172.53177874	Eh
Dispersion correction	-0.015783932	Eh

Report data

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