Transfluthrin_CONF15_water

Title:	Transfluthrin_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403316
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_CONF15_water
Cl	-5.463650	0.994261	1.032911
Cl	-6.356434	0.151118	-1.575800
F	4.257165	2.538228	-1.043335
F	1.932940	-1.074383	0.900560
F	4.205894	-2.421722	1.094698
F	6.543627	1.183561	-0.789773
O	0.650203	0.763416	-0.613228
O	-0.370365	0.999718	1.371991
C	-1.868753	-1.592826	0.403574
C	-1.344182	-0.372763	-0.328866
C	-2.748735	-0.387374	0.245374
C	-1.398539	-1.932537	1.795997
C	-2.103187	-2.815639	-0.449629
C	-3.887523	-0.371644	-0.679459
C	-0.335445	0.525940	0.262207
C	-5.067816	0.182678	-0.432885
C	1.746829	1.582122	-0.221829
C	3.011401	0.774436	-0.104031
C	4.221937	1.312220	-0.516922
C	3.048514	-0.496778	0.449427
C	4.233064	-1.199466	0.564074
C	5.407817	0.614531	-0.386526
C	5.428164	-0.653830	0.150176
H	-1.264020	-0.492305	-1.403213
H	-2.872006	0.196276	1.150341
H	-1.318130	-1.067040	2.449077
H	-2.109856	-2.621115	2.255099
H	-0.429764	-2.433672	1.770214
H	-2.905710	-3.425296	-0.031314
H	-2.364816	-2.575198	-1.479126
H	-1.200984	-3.428569	-0.476869
H	-3.764082	-0.848250	-1.644674
H	1.545843	2.098630	0.717435
H	1.853962	2.339850	-0.995462
H	6.355670	-1.202505	0.248224

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	1.721601
Cl2	C16	1.722727
F3	C19	1.334709
F4	C20	1.334786
F5	C21	1.332745
F6	C22	1.332842
O7	C17	1.423398
O7	C15	1.339509
O8	C15	1.207189
C9	C12	1.508425
C9	C13	1.509366
C9	C10	1.516640
C9	C11	1.500836
C10	C11	1.517476
C10	H24	1.083945
C10	C15	1.474647
C11	H25	1.083886
C11	C14	1.467107
C12	H28	1.091021
C12	H26	1.087228
C12	H27	1.091277
C13	H31	1.091052
C13	H30	1.089094
C13	H29	1.091198
C14	H32	1.083527
C14	C16	1.327088
C17	H33	1.090593
C17	C18	1.505116
C17	H34	1.088181
C18	C19	1.387475
C18	C20	1.386967
C19	C22	1.382058
C20	C21	1.382054
C21	C23	1.377423
C22	C23	1.377390
C23	H35	1.082093

Solvation input


CPCM Dielectric	-0.02379405Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.15427912	Eh
Nuclear Repulsion	2197.25592736	Eh
Electronic Energy	-4246.41020648	Eh
One Electron Energy	-7190.82769254	Eh
Two Electron Energy	2944.41748606	Eh
Potential Energy	-4092.68732173	Eh
Kinetic Energy	2043.53304261	Eh
Virial Ratio	2.00275074
Dispersion correction	-0.016778911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.76163	8.83686	1.07523
y	-14.36741	13.41825	-0.94916
z	2.89126	-3.83709	-0.94583
μ [Debye]			4.36688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15427912	Eh
Final Single Point Energy	-2049.17105803
CPCM Dielectric	-0.02379405	Eh
Nuclear Repulsion	2197.25592736	Eh
Dispersion correction	-0.016778911	Eh

Report data

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