Transfluthrin_CONF32_water

Title:	Transfluthrin_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407443
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_CONF32_water
Cl	-4.683025	-1.520792	1.810588
Cl	-5.493303	1.238405	1.586781
F	4.208633	0.480901	-2.330910
F	1.819326	-0.443670	1.609859
F	3.318200	1.344080	2.932839
F	5.697021	2.260121	-1.011965
O	0.822720	-0.475707	-1.282902
O	-0.208011	-2.325628	-0.543957
C	-2.602423	-1.001730	-2.110470
C	-1.486870	-0.431709	-1.254901
C	-2.795640	-0.869254	-0.627151
C	-2.506603	-2.394946	-2.680713
C	-3.274552	-0.028801	-3.048207
C	-3.672644	0.154920	-0.048747
C	-0.257219	-1.198586	-0.976129
C	-4.497522	-0.027789	0.974433
C	2.124964	-1.044194	-1.104481
C	2.977241	-0.039022	-0.392487
C	3.974434	0.675840	-1.033749
C	2.775513	0.216764	0.955410
C	3.546270	1.137089	1.636540
C	4.747799	1.597645	-0.350953
C	4.543856	1.837543	0.989907
H	-1.337561	0.636607	-1.361716
H	-2.746859	-1.806503	-0.085168
H	-2.134684	-3.128633	-1.969710
H	-3.497717	-2.723087	-2.997778
H	-1.858647	-2.411534	-3.558787
H	-3.256227	0.998069	-2.685710
H	-2.774979	-0.040823	-4.018053
H	-4.316076	-0.312032	-3.208706
H	-3.651856	1.146342	-0.485165
H	2.526268	-1.278833	-2.088463
H	2.080570	-1.973786	-0.539066
H	5.149932	2.558660	1.523165

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	1.721228
Cl2	C16	1.723310
F3	C19	1.332470
F4	C20	1.333705
F5	C21	1.332386
F6	C22	1.332979
O7	C17	1.432079
O7	C15	1.335265
O8	C15	1.208064
C9	C10	1.517030
C9	C12	1.508446
C9	C11	1.501705
C9	C13	1.509205
C10	H24	1.083975
C10	C11	1.516046
C10	C15	1.475756
C11	H25	1.083772
C11	C14	1.467181
C12	H26	1.087265
C12	H28	1.091392
C12	H27	1.091107
C13	H29	1.089129
C13	H31	1.091216
C13	H30	1.091017
C14	H32	1.083425
C14	C16	1.326915
C17	H33	1.088265
C17	H34	1.088947
C17	C18	1.497893
C18	C20	1.386704
C18	C19	1.384427
C19	C22	1.383484
C20	C21	1.380218
C21	C23	1.379836
C22	C23	1.377334
C23	H35	1.082452

Solvation input


CPCM Dielectric	-0.02488033Eh
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	-2049.15615384	Eh
Nuclear Repulsion	2184.23586831	Eh
Electronic Energy	-4233.39202215	Eh
One Electron Energy	-7164.79079794	Eh
Two Electron Energy	2931.39877579	Eh
Potential Energy	-4092.69651292	Eh
Kinetic Energy	2043.54035908	Eh
Virial Ratio	2.00274807
Dispersion correction	-0.016055497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.61001	15.31185	0.70183
y	-10.71057	11.60838	0.89781
z	-25.62721	24.20106	-1.42615
μ [Debye]			4.64011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15615384	Eh
Final Single Point Energy	-2049.17220934
CPCM Dielectric	-0.02488033	Eh
Nuclear Repulsion	2184.23586831	Eh
Dispersion correction	-0.016055497	Eh

Report data

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