Transfluthrin_CONF18_gas

Title:	Transfluthrin_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443523
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF18_gas
Cl	-5.712684	0.544577	0.713410
Cl	-6.250367	-0.284430	-1.997215
F	4.146745	2.434012	-1.194478
F	2.077653	-0.972591	1.290815
F	4.277070	-2.501151	1.020378
F	6.352102	0.917774	-1.423914
O	0.723425	0.823490	-0.393948
O	-0.632052	1.314213	1.324150
C	-1.839603	-1.464726	0.451674
C	-1.316989	-0.272226	-0.326616
C	-2.762134	-0.329936	0.107361
C	-1.472070	-1.658431	1.902652
C	-1.936266	-2.765899	-0.308429
C	-3.814835	-0.459942	-0.908809
C	-0.411249	0.708466	0.312200
C	-5.085144	-0.111760	-0.744619
C	1.792489	1.572379	0.172484
C	3.047655	0.759314	0.038382
C	4.160427	1.221188	-0.645037
C	3.117554	-0.506772	0.603315
C	4.249157	-1.288718	0.475882
C	5.300770	0.443289	-0.763879
C	5.351366	-0.817359	-0.209192
H	-1.103908	-0.467002	-1.372094
H	-3.002475	0.319686	0.941247
H	-0.487421	-2.119219	1.993651
H	-1.462966	-0.729926	2.467282
H	-2.194505	-2.326456	2.373941
H	-1.003558	-3.324242	-0.216953
H	-2.736876	-3.386286	0.097067
H	-2.130900	-2.631086	-1.371792
H	-3.548654	-0.866902	-1.876727
H	1.592776	1.802838	1.220114
H	1.880548	2.518083	-0.360845
H	6.240618	-1.425128	-0.305534

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	C16	1.717683
Cl2	C16	1.719464
F3	C19	1.331546
F4	C20	1.330803
F5	C21	1.329379
F6	C22	1.328940
O7	C15	1.341402
O7	C17	1.422877
O8	C15	1.199886
C9	C12	1.509284
C9	C13	1.510017
C9	C10	1.516877
C9	C11	1.502452
C10	C11	1.510003
C10	H24	1.084604
C10	C15	1.479935
C11	H25	1.084038
C11	C14	1.468905
C12	H27	1.086744
C12	H28	1.091001
C12	H26	1.090935
C13	H30	1.091001
C13	H29	1.090898
C13	H31	1.089403
C14	C16	1.327356
C14	H32	1.083205
C17	H34	1.089289
C17	C18	1.501499
C17	H33	1.091112
C18	C19	1.385154
C18	C20	1.388167
C19	C22	1.385508
C20	C21	1.381378
C21	C23	1.380714
C22	C23	1.378213
C23	H35	1.081404

Total SCF energy

	Value	Units
Total Energy	-2049.15126500	Eh
Nuclear Repulsion	2192.44699323	Eh
Electronic Energy	-4241.59825823	Eh
One Electron Energy	-7180.99946149	Eh
Two Electron Energy	2939.40120326	Eh
Potential Energy	-4092.73361786	Eh
Kinetic Energy	2043.58235286	Eh
Virial Ratio	2.00272507
Dispersion correction	-0.016808437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.89275	7.80094	0.90818
y	-11.64554	10.95998	-0.68556
z	5.79747	-6.11678	-0.31932
μ [Debye]			3.00400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.151265	Eh
Final Single Point Energy	-2049.16807344
Nuclear Repulsion	2192.44699323	Eh
Dispersion correction	-0.016808437	Eh

Report data

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