Tefluthrin_cis_CONF9_water

Title:	Tefluthrin_cis_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463977
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H14ClF7O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Tefluthrin_cis_CONF9_water
Cl	-1.430286	0.901383	1.714000
F	-2.309630	3.264514	0.074690
F	-2.147971	2.291391	-1.836426
F	-0.402872	2.542674	-0.600953
F	1.267951	-0.857446	2.360858
F	3.070991	-1.193803	-1.965369
F	3.673001	1.388046	-1.914434
F	1.798365	1.751230	2.376542
O	0.422588	-2.796745	0.534993
O	-0.260143	-1.703945	-1.288927
C	-3.121547	-2.632869	-0.479000
C	-2.880745	-1.339371	0.216035
C	-1.852485	-2.463848	0.335474
C	-3.092048	-2.726932	-1.983343
C	-4.143356	-3.553169	0.146904
C	-2.564452	-0.090598	-0.501482
C	-0.518515	-2.275459	-0.255619
C	-1.977745	0.948388	0.078084
C	1.788335	-2.572384	0.183778
C	-1.711310	2.263130	-0.580167
C	2.141260	-1.112390	0.196048
C	1.847696	-0.314696	1.290029
C	2.757565	-0.490462	-0.875111
C	3.066319	0.856276	-0.849946
C	2.131225	1.036165	1.299560
C	2.758546	1.661268	0.233794
C	3.058005	3.126921	0.247445
H	-3.426045	-1.182025	1.142103
H	-1.846336	-2.968298	1.293730
H	-4.083807	-2.497634	-2.376381
H	-2.386459	-2.056262	-2.464678
H	-2.845236	-3.743689	-2.291138
H	-4.165313	-3.457612	1.232939
H	-5.141582	-3.324138	-0.229444
H	-3.926078	-4.594694	-0.094125
H	-2.862206	0.002039	-1.539204
H	2.013810	-3.025073	-0.780982
H	2.360612	-3.110043	0.938325
H	2.194648	3.697509	-0.097667
H	3.304208	3.473926	1.248381
H	3.895752	3.371055	-0.401122

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	1.725729
F2	C20	1.337757
F3	C20	1.330285
F4	C20	1.338128
F5	C22	1.333175
F6	C23	1.334761
F7	C24	1.335656
F8	C25	1.334917
O9	C17	1.335096
O9	C19	1.427920
O10	C17	1.208764
C11	C14	1.507570
C11	C13	1.517384
C11	C15	1.510894
C11	C12	1.488018
C12	H28	1.086145
C12	C16	1.474553
C12	C13	1.528409
C13	C17	1.471175
C13	H29	1.082941
C14	H31	1.085973
C14	H32	1.090619
C14	H30	1.091166
C15	H35	1.090907
C15	H33	1.090452
C15	H34	1.091122
C16	H36	1.083562
C16	C18	1.326504
C18	C20	1.494265
C19	C21	1.502095
C19	H37	1.089279
C19	H38	1.088999
C21	C22	1.385384
C21	C23	1.383477
C22	C25	1.380328
C23	C24	1.381906
C24	C26	1.384640
C25	C26	1.385692
C26	C27	1.495995
C27	H40	1.087613
C27	H39	1.090898
C27	H41	1.087226

Solvation input


CPCM Dielectric	-0.02497215Eh
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	-1965.97655603	Eh
Nuclear Repulsion	3047.85280610	Eh
Electronic Energy	-5013.82936212	Eh
One Electron Energy	-8777.48130561	Eh
Two Electron Energy	3763.65194349	Eh
Potential Energy	-3925.80548775	Eh
Kinetic Energy	1959.82893172	Eh
Virial Ratio	2.00313682
Dispersion correction	-0.024191240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.54634	17.71234	-0.83399
y	-27.98542	26.45527	-1.53015
z	-5.06413	5.60658	0.54245
μ [Debye]			4.63914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97655603	Eh
Final Single Point Energy	-1966.00074727
CPCM Dielectric	-0.02497215	Eh
Nuclear Repulsion	3047.8528061	Eh
Dispersion correction	-0.024191240	Eh

Report data

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