Transfluthrin_CONF83_water

Title:	Transfluthrin_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464954
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF83_water
Cl	-2.637498	2.233678	0.829578
Cl	-5.274040	1.971150	-0.309876
F	2.647967	-1.977404	1.126018
F	2.448769	1.291317	-2.248718
F	3.820967	2.973927	-0.697484
F	4.033571	-0.292670	2.671716
O	0.373054	-1.218164	-1.020420
O	-0.236393	-2.928033	-2.317056
C	-2.235723	-2.176698	0.488674
C	-1.878568	-1.902517	-0.957154
C	-2.264343	-0.766090	-0.036432
C	-1.162841	-2.521070	1.492015
C	-3.526730	-2.920194	0.725680
C	-3.523200	-0.056029	-0.290822
C	-0.514674	-2.079722	-1.499797
C	-3.768359	1.207429	0.032621
C	1.732840	-1.350627	-1.452834
C	2.528355	-0.401080	-0.613566
C	2.939152	-0.762753	0.659741
C	2.838103	0.878867	-1.043237
C	3.546836	1.752683	-0.239443
C	3.648689	0.109000	1.461385
C	3.959265	1.378266	1.020788
H	-2.634239	-2.221844	-1.666571
H	-1.446940	-0.146571	0.311697
H	-0.254259	-1.934406	1.373466
H	-1.535835	-2.341387	2.501716
H	-0.895744	-3.577127	1.423552
H	-3.955035	-2.642853	1.690380
H	-4.275469	-2.729749	-0.041711
H	-3.342541	-3.995546	0.741998
H	-4.319027	-0.596365	-0.789898
H	1.815407	-1.110976	-2.512469
H	2.082869	-2.374105	-1.317554
H	4.511977	2.064256	1.649795

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	1.722549
Cl2	C16	1.722687
F3	C19	1.333259
F4	C20	1.332246
F5	C21	1.332811
F6	C22	1.332056
O7	C15	1.326705
O7	C17	1.433020
O8	C15	1.210365
C9	C11	1.505447
C9	C10	1.514316
C9	C13	1.508528
C9	C12	1.508761
C10	C15	1.478536
C10	C11	1.512619
C10	H24	1.084565
C11	H25	1.083118
C11	C14	1.467522
C12	H28	1.091460
C12	H27	1.091287
C12	H26	1.088003
C13	H31	1.091134
C13	H30	1.088930
C13	H29	1.091334
C14	H32	1.083688
C14	C16	1.327043
C17	C18	1.496280
C17	H33	1.089530
C17	H34	1.090105
C18	C20	1.385217
C18	C19	1.385955
C19	C22	1.380590
C20	C21	1.382730
C21	C23	1.377849
C22	C23	1.378992
C23	H35	1.082461

Solvation input


CPCM Dielectric	-0.02576357Eh
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	-2049.15559374	Eh
Nuclear Repulsion	2251.98999869	Eh
Electronic Energy	-4301.14559243	Eh
One Electron Energy	-7299.66373132	Eh
Two Electron Energy	2998.51813889	Eh
Potential Energy	-4092.70175407	Eh
Kinetic Energy	2043.54616033	Eh
Virial Ratio	2.00274495
Dispersion correction	-0.017283122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.49918	14.78770	0.28852
y	-27.60592	27.30368	-0.30224
z	1.86374	-1.01827	0.84547
μ [Debye]			2.39714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15559374	Eh
Final Single Point Energy	-2049.17287686
CPCM Dielectric	-0.02576357	Eh
Nuclear Repulsion	2251.98999869	Eh
Dispersion correction	-0.017283122	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License