Transfluthrin_CONF84_gas

Title:	Transfluthrin_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407525
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_CONF84_gas
Cl	-2.975409	1.420945	2.005058
Cl	-5.624811	1.500037	0.865047
F	2.613199	2.509606	-0.636694
F	2.605691	-2.188782	-0.532076
F	4.286519	-2.142195	1.561880
F	4.306601	2.549141	1.437234
O	0.364759	-0.229537	-1.371244
O	-0.294433	-0.521895	-3.483875
C	-2.105352	-1.989022	-0.718651
C	-1.862276	-0.918612	-1.760672
C	-2.321475	-0.543630	-0.366088
C	-0.959676	-2.716453	-0.057000
C	-3.296507	-2.886247	-0.959692
C	-3.662577	0.029078	-0.195024
C	-0.536407	-0.547865	-2.308251
C	-4.029120	0.868521	0.765497
C	1.669187	0.099531	-1.840400
C	2.577026	0.156026	-0.649694
C	3.016796	1.355698	-0.112537
C	3.015725	-1.017085	-0.051643
C	3.880003	-0.995635	1.026045
C	3.889295	1.379955	0.962740
C	4.325889	0.206000	1.539890
H	-2.616170	-0.876194	-2.538970
H	-1.556630	-0.117081	0.271224
H	-0.561598	-3.491901	-0.713831
H	-0.140150	-2.062739	0.226367
H	-1.317218	-3.205551	0.850237
H	-2.995451	-3.764191	-1.532814
H	-3.712047	-3.232688	-0.012327
H	-4.097827	-2.400062	-1.514522
H	-4.426866	-0.238572	-0.914199
H	1.651214	1.054255	-2.366068
H	2.021879	-0.650934	-2.549752
H	5.005493	0.226694	2.380985

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	1.718136
Cl2	C16	1.718998
F3	C19	1.330088
F4	C20	1.331096
F5	C21	1.329276
F6	C22	1.329016
O7	C15	1.338438
O7	C17	1.424755
O8	C15	1.200549
C9	C10	1.513496
C9	C13	1.510617
C9	C12	1.509805
C9	C11	1.503385
C10	C15	1.481629
C10	H24	1.084391
C10	C11	1.515368
C11	H25	1.083097
C11	C14	1.468268
C12	H26	1.091427
C12	H28	1.090932
C12	H27	1.085938
C13	H29	1.090820
C13	H31	1.089186
C13	H30	1.090961
C14	H32	1.083045
C14	C16	1.327260
C17	H33	1.090022
C17	C18	1.498380
C17	H34	1.091224
C18	C19	1.386055
C18	C20	1.387916
C19	C22	1.384942
C20	C21	1.381611
C21	C23	1.380861
C22	C23	1.379089
C23	H35	1.081541

Total SCF energy

	Value	Units
Total Energy	-2049.15025079	Eh
Nuclear Repulsion	2238.01205676	Eh
Electronic Energy	-4287.16230755	Eh
One Electron Energy	-7271.84736553	Eh
Two Electron Energy	2984.68505799	Eh
Potential Energy	-4092.72782676	Eh
Kinetic Energy	2043.57757596	Eh
Virial Ratio	2.00272692
Dispersion correction	-0.017210174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06552	13.38169	0.31617
y	-22.15417	21.50358	-0.65059
z	-13.42916	13.81904	0.38988
μ [Debye]			2.08867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15025079	Eh
Final Single Point Energy	-2049.16746096
Nuclear Repulsion	2238.01205676	Eh
Dispersion correction	-0.017210174	Eh

Report data

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