Tefluthrin_cis_CONF72_octanol

Title:	Tefluthrin_cis_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415220
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_CONF72_octanol
Cl	-4.925032	1.195149	1.120738
F	-4.141112	1.972804	-2.600196
F	-4.546919	3.305487	-0.959423
F	-6.047177	1.913540	-1.604018
F	3.757105	-2.300360	-0.629271
F	2.690515	2.001999	0.926417
F	4.791565	1.949494	2.541019
F	5.868998	-2.354943	0.995944
O	0.887699	-0.659811	-0.112895
O	-0.491409	-0.163911	-1.793201
C	-2.345162	-2.253671	-0.352481
C	-2.788684	-0.904823	0.145214
C	-1.310309	-1.286625	0.171730
C	-2.427782	-2.609703	-1.815965
C	-2.634705	-3.429414	0.550157
C	-3.301892	0.123198	-0.760317
C	-0.307196	-0.643082	-0.700470
C	-4.207383	1.042969	-0.444920
C	1.984554	-0.094006	-0.838627
C	-4.731788	2.059235	-1.408985
C	3.169786	-0.133803	0.073382
C	4.003924	-1.238603	0.138613
C	3.467161	0.918671	0.921493
C	4.560903	0.886693	1.766550
C	5.094113	-1.268099	0.983632
C	5.406684	-0.208319	1.821360
C	6.592937	-0.275993	2.730438
H	-3.230378	-0.902769	1.134645
H	-0.936888	-1.511655	1.163638
H	-3.424550	-2.993912	-2.039548
H	-2.233583	-1.787071	-2.498032
H	-1.712276	-3.400332	-2.048031
H	-1.915399	-4.231889	0.375834
H	-2.582807	-3.159665	1.605461
H	-3.632179	-3.827329	0.355372
H	-2.931908	0.139698	-1.775523
H	1.760360	0.929890	-1.138274
H	2.171159	-0.666809	-1.747752
H	6.460130	-1.051582	3.485668
H	7.500219	-0.510167	2.174018
H	6.758888	0.663930	3.249504

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	1.729007
F2	C20	1.332423
F3	C20	1.337695
F4	C20	1.337727
F5	C22	1.333377
F6	C23	1.332968
F7	C24	1.335123
F8	C25	1.334851
O9	C17	1.331652
O9	C19	1.431752
O10	C17	1.207311
C11	C12	1.504594
C11	C13	1.510264
C11	C14	1.508433
C11	C15	1.510285
C12	C16	1.462941
C12	H28	1.083546
C12	C13	1.527111
C13	H29	1.083496
C13	C17	1.476860
C14	H30	1.091399
C14	H31	1.086118
C14	H32	1.091283
C15	H34	1.090470
C15	H35	1.091436
C15	H33	1.091676
C16	C18	1.328671
C16	H36	1.080650
C18	C20	1.495733
C19	C21	1.496034
C19	H37	1.090144
C19	H38	1.090611
C21	C23	1.383989
C21	C22	1.385866
C22	C25	1.379652
C23	C24	1.382540
C24	C26	1.384702
C25	C26	1.386587
C26	C27	1.496061
C27	H40	1.089771
C27	H39	1.090664
C27	H41	1.086473

Solvation input


CPCM Dielectric	-0.01988530Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1965.99382280	Eh
Nuclear Repulsion	2693.95210691	Eh
Electronic Energy	-4659.94592971	Eh
One Electron Energy	-8067.86517887	Eh
Two Electron Energy	3407.91924916	Eh
Potential Energy	-3925.79437715	Eh
Kinetic Energy	1959.80055435	Eh
Virial Ratio	2.00316015
Dispersion correction	-0.018471639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.32002	-4.74607	1.57395
y	-28.78845	26.97788	-1.81058
z	1.57278	-0.57302	0.99976
μ [Debye]			6.60624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.9938228	Eh
Final Single Point Energy	-1966.01229444
CPCM Dielectric	-0.0198853	Eh
Nuclear Repulsion	2693.95210691	Eh
Dispersion correction	-0.018471639	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License