Tefluthrin_cis_CONF50_gas

Title:	Tefluthrin_cis_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404288
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_CONF50_gas
Cl	-4.505792	1.884702	0.176544
F	-5.262513	1.961943	-2.733669
F	-3.406748	1.152916	-3.471385
F	-3.422539	3.014664	-2.390211
F	2.269615	1.587225	-0.459647
F	3.609667	-2.656706	1.038836
F	5.471280	-1.534841	2.574930
F	4.143510	2.713393	1.081201
O	0.649312	-1.286171	0.178751
O	-0.568073	-1.631747	-1.660422
C	-2.892441	-2.325759	0.266602
C	-2.937375	-0.825256	0.204508
C	-1.621839	-1.548939	0.498616
C	-3.109108	-3.165447	-0.968558
C	-3.495262	-2.949621	1.504718
C	-3.136295	-0.092460	-1.047735
C	-0.499411	-1.504926	-0.466205
C	-3.786161	1.060531	-1.157553
C	1.830244	-1.193909	-0.619291
C	-3.968690	1.799032	-2.449458
C	2.890924	-0.570894	0.233339
C	3.051697	0.806116	0.281477
C	3.725758	-1.330747	1.035270
C	4.694977	-0.745951	1.831786
C	4.019934	1.387025	1.075834
C	4.866028	0.628337	1.871629
C	5.906725	1.289900	2.721829
H	-3.354452	-0.339252	1.078257
H	-1.300604	-1.472330	1.530597
H	-2.655754	-4.148660	-0.834795
H	-4.179241	-3.314056	-1.119541
H	-2.696342	-2.741760	-1.877734
H	-4.571992	-3.074650	1.384326
H	-3.062611	-3.933687	1.690103
H	-3.330187	-2.342172	2.394985
H	-2.718509	-0.508509	-1.954081
H	1.646964	-0.592564	-1.509397
H	2.128868	-2.187586	-0.956083
H	5.446067	1.942332	3.463490
H	6.514663	0.562182	3.250600
H	6.571575	1.904682	2.115910

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	1.725382
F2	C20	1.334651
F3	C20	1.333259
F4	C20	1.333999
F5	C22	1.330807
F6	C23	1.331036
F7	C24	1.333138
F8	C25	1.332123
O9	C17	1.335435
O9	C19	1.428280
O10	C17	1.202893
C11	C12	1.502459
C11	C13	1.507219
C11	C14	1.509185
C11	C15	1.511796
C12	H28	1.083324
C12	C16	1.464470
C12	C13	1.529984
C13	H29	1.083534
C13	C17	1.480764
C14	H31	1.090901
C14	H32	1.084660
C14	H30	1.090931
C15	H35	1.090330
C15	H33	1.090630
C15	H34	1.090844
C16	H36	1.081252
C16	C18	1.328072
C18	C20	1.499240
C19	C21	1.496719
C19	H37	1.089723
C19	H38	1.090871
C21	C22	1.387199
C21	C23	1.384709
C22	C25	1.380558
C23	C24	1.384128
C24	C26	1.385465
C25	C26	1.387362
C26	C27	1.497850
C27	H40	1.085708
C27	H39	1.089924
C27	H41	1.089550

Total SCF energy

	Value	Units
Total Energy	-1965.97869881	Eh
Nuclear Repulsion	2719.89662425	Eh
Electronic Energy	-4685.87532307	Eh
One Electron Energy	-8119.71969850	Eh
Two Electron Energy	3433.84437544	Eh
Potential Energy	-3925.81141766	Eh
Kinetic Energy	1959.83271885	Eh
Virial Ratio	2.00313597
Dispersion correction	-0.018488450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90217	2.70180	0.79962
y	-27.43344	26.54086	-0.89258
z	12.33162	-11.07557	1.25604
μ [Debye]			4.41260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97869881	Eh
Final Single Point Energy	-1965.99718726
Nuclear Repulsion	2719.89662425	Eh
Dispersion correction	-0.018488450	Eh

Report data

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