Tefluthrin_cis_CONF3_water

Title:	Tefluthrin_cis_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415207
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_CONF3_water
Cl	-1.431157	0.881499	1.619438
F	-2.142142	3.225179	-0.140253
F	-1.878975	2.181763	-2.008721
F	-0.219250	2.423116	-0.661140
F	1.225292	-0.723979	2.486009
F	3.064209	-1.277090	-1.803107
F	3.689232	1.294516	-1.870220
F	1.776287	1.880963	2.379349
O	0.379890	-2.751711	0.691198
O	-0.193238	-1.802319	-1.245838
C	-3.101218	-2.652108	-0.561554
C	-2.889020	-1.341378	0.109664
C	-1.882489	-2.472297	0.322702
C	-2.985361	-2.786694	-2.058939
C	-4.170532	-3.543479	0.026144
C	-2.497512	-0.122549	-0.624292
C	-0.513509	-2.301954	-0.192754
C	-1.891773	0.904254	-0.042971
C	1.761869	-2.546965	0.397811
C	-1.534611	2.184831	-0.722146
C	2.118798	-1.088296	0.344084
C	1.820296	-0.237597	1.396328
C	2.748316	-0.521196	-0.749193
C	3.070142	0.822190	-0.784408
C	2.117446	1.108713	1.344707
C	2.763382	1.678275	0.259312
C	3.077110	3.140807	0.219520
H	-3.488048	-1.142507	0.993559
H	-1.932074	-2.948316	1.294355
H	-3.956233	-2.581407	-2.512822
H	-2.261367	-2.119459	-2.517135
H	-2.708813	-3.808041	-2.325308
H	-4.243605	-3.434281	1.108494
H	-5.144447	-3.299444	-0.401092
H	-3.963609	-4.592150	-0.192157
H	-2.741908	-0.046688	-1.677218
H	2.034435	-3.053784	-0.526834
H	2.294490	-3.038777	1.209556
H	3.385921	3.507053	1.196804
H	3.876321	3.362148	-0.483337
H	2.199589	3.713492	-0.084770

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	1.725192
F2	C20	1.337915
F3	C20	1.331868
F4	C20	1.338161
F5	C22	1.333417
F6	C23	1.334878
F7	C24	1.336171
F8	C25	1.335381
O9	C17	1.334846
O9	C19	1.427537
O10	C17	1.208799
C11	C14	1.507879
C11	C15	1.511080
C11	C13	1.516424
C11	C12	1.487809
C12	H28	1.086119
C12	C16	1.475640
C12	C13	1.528878
C13	C17	1.472691
C13	H29	1.083126
C14	H31	1.085962
C14	H32	1.091137
C14	H30	1.091213
C15	H35	1.090955
C15	H33	1.090296
C15	H34	1.091143
C16	H36	1.083576
C16	C18	1.326340
C18	C20	1.492890
C19	H38	1.088345
C19	C21	1.502664
C19	H37	1.089094
C21	C23	1.383167
C21	C22	1.385644
C22	C25	1.379679
C23	C24	1.381846
C24	C26	1.384317
C25	C26	1.385538
C26	C27	1.496332
C27	H39	1.088386
C27	H41	1.091148
C27	H40	1.087078

Solvation input


CPCM Dielectric	-0.02492639Eh
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	-1965.97643666	Eh
Nuclear Repulsion	3062.22705313	Eh
Electronic Energy	-5028.20348979	Eh
One Electron Energy	-8806.25977103	Eh
Two Electron Energy	3778.05628124	Eh
Potential Energy	-3925.80586297	Eh
Kinetic Energy	1959.82942631	Eh
Virial Ratio	2.00313650
Dispersion correction	-0.024550687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.01417	18.09499	-0.91918
y	-27.77440	26.33454	-1.43987
z	-5.25871	5.80991	0.55120
μ [Debye]			4.56247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97643666	Eh
Final Single Point Energy	-1966.00098735
CPCM Dielectric	-0.02492639	Eh
Nuclear Repulsion	3062.22705313	Eh
Dispersion correction	-0.024550687	Eh

Report data

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