Tefluthrin_cis_CONF22_water

Title:	Tefluthrin_cis_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415209
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H14ClF7O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Tefluthrin_cis_CONF22_water
Cl	-3.005425	1.151183	0.794640
F	-0.255811	1.665045	-1.898861
F	-0.264554	2.304389	0.156950
F	-1.771591	3.021487	-1.192220
F	1.916583	-1.083570	-1.499285
F	1.656851	0.083633	3.048149
F	2.835120	2.390710	2.523727
F	3.081301	1.239634	-2.027333
O	-0.205157	-1.839106	0.545873
O	-0.724318	-3.826177	1.416660
C	-2.574530	-2.887663	-1.350180
C	-2.764216	-1.526950	-0.751064
C	-2.355188	-2.691096	0.133646
C	-1.398749	-3.167217	-2.253226
C	-3.819872	-3.645711	-1.737584
C	-1.869010	-0.404247	-1.077718
C	-1.024938	-2.856473	0.758512
C	-1.924205	0.788905	-0.501820
C	1.121847	-1.914106	1.076621
C	-1.050586	1.943815	-0.865438
C	1.767449	-0.594090	0.794949
C	2.140735	-0.238930	-0.490757
C	2.009292	0.339159	1.787986
C	2.623933	1.544921	1.512437
C	2.747673	0.969256	-0.763699
C	3.017403	1.894587	0.232168
C	3.662158	3.211985	-0.060048
H	-3.794140	-1.227586	-0.583271
H	-3.140809	-3.087560	0.767135
H	-0.480918	-2.654126	-1.971206
H	-1.182353	-4.236433	-2.260806
H	-1.635672	-2.873128	-3.276990
H	-4.125261	-3.384262	-2.752255
H	-3.643824	-4.722096	-1.709225
H	-4.653136	-3.424348	-1.070290
H	-1.139687	-0.544474	-1.866323
H	1.672624	-2.726126	0.598845
H	1.094820	-2.116434	2.146137
H	4.275224	3.167299	-0.956732
H	2.905290	3.982723	-0.212935
H	4.300212	3.532884	0.760314

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	C18	1.726583
F2	C20	1.333170
F3	C20	1.339081
F4	C20	1.337166
F5	C22	1.334462
F6	C23	1.333236
F7	C24	1.335165
F8	C25	1.334610
O9	C19	1.431174
O9	C17	1.323742
O10	C17	1.209900
C11	C15	1.508508
C11	C14	1.508676
C11	C12	1.498820
C11	C13	1.512775
C12	C13	1.518306
C12	H28	1.085595
C12	C16	1.472603
C13	C17	1.478977
C13	H29	1.084293
C14	H30	1.088674
C14	H32	1.091198
C14	H31	1.090921
C15	H34	1.091055
C15	H33	1.091410
C15	H35	1.090235
C16	H36	1.083270
C16	C18	1.326015
C18	C20	1.493066
C19	C21	1.496190
C19	H38	1.088821
C19	H37	1.091330
C21	C23	1.384039
C21	C22	1.385107
C22	C25	1.379342
C23	C24	1.381149
C24	C26	1.384259
C25	C26	1.385909
C26	C27	1.495539
C27	H39	1.087147
C27	H40	1.090991
C27	H41	1.087696

Solvation input


CPCM Dielectric	-0.02587448Eh
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	-1965.97667404	Eh
Nuclear Repulsion	3028.50245635	Eh
Electronic Energy	-4994.47913039	Eh
One Electron Energy	-8736.89986970	Eh
Two Electron Energy	3742.42073931	Eh
Potential Energy	-3925.80202933	Eh
Kinetic Energy	1959.82535530	Eh
Virial Ratio	2.00313871
Dispersion correction	-0.024505423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.72626	11.64677	-0.07949
y	-29.62129	29.30736	-0.31392
z	-11.67639	10.38320	-1.29319
μ [Debye]			3.38852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97667404	Eh
Final Single Point Energy	-1966.00117946
CPCM Dielectric	-0.02587448	Eh
Nuclear Repulsion	3028.50245635	Eh
Dispersion correction	-0.024505423	Eh

Report data

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