Transfluthrin_CONF14_water

Title:	Transfluthrin_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414276
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_CONF14_water
Cl	-3.936635	1.776055	-0.669064
Cl	-6.321498	0.249295	-0.095900
F	2.853627	2.468303	0.174148
F	2.411299	-1.896466	-1.530482
F	4.085624	-2.794867	0.352279
F	4.536168	1.568441	2.033714
O	0.344896	0.118894	-1.620764
O	-0.018463	1.211862	0.293965
C	-1.523345	-1.646374	0.597654
C	-1.526965	-0.509296	-0.414228
C	-2.405872	-0.456549	0.802574
C	-0.336418	-1.837388	1.508804
C	-2.133555	-2.941379	0.124242
C	-3.875136	-0.552566	0.655922
C	-0.353154	0.377859	-0.513841
C	-4.610349	0.365291	0.045844
C	1.602489	0.778504	-1.775717
C	2.583608	0.311284	-0.737814
C	3.147103	1.168678	0.193224
C	2.926867	-1.030065	-0.656887
C	3.793240	-1.494839	0.312517
C	4.021843	0.703695	1.158240
C	4.352147	-0.632024	1.231934
H	-1.997756	-0.748004	-1.361944
H	-2.081844	0.234364	1.577073
H	0.067933	-0.900706	1.889553
H	-0.625077	-2.440139	2.371723
H	0.466285	-2.367390	0.991975
H	-2.505037	-3.522968	0.970082
H	-2.963107	-2.785359	-0.565668
H	-1.385674	-3.546786	-0.389942
H	-4.386589	-1.402987	1.092452
H	1.479786	1.860392	-1.753655
H	1.943080	0.508558	-2.773696
H	5.034040	-0.994434	1.990328

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	1.719081
Cl2	C16	1.720923
F3	C19	1.332485
F4	C20	1.334027
F5	C21	1.333095
F6	C22	1.333706
O7	C17	1.428508
O7	C15	1.334022
O8	C15	1.208358
C9	C13	1.507817
C9	C12	1.508468
C9	C11	1.495503
C9	C10	1.522125
C10	H24	1.084800
C10	C15	1.474720
C10	C11	1.501954
C11	H25	1.087292
C11	C14	1.479683
C12	H27	1.091449
C12	H28	1.091946
C12	H26	1.088964
C13	H29	1.091646
C13	H30	1.090172
C13	H31	1.090976
C14	C16	1.324838
C14	H32	1.084140
C17	H34	1.088501
C17	H33	1.089047
C17	C18	1.502708
C18	C19	1.385454
C18	C20	1.386937
C19	C22	1.382981
C20	C21	1.380710
C21	C23	1.379186
C22	C23	1.377925
C23	H35	1.082350

Solvation input


CPCM Dielectric	-0.02518746Eh
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	-2049.15407494	Eh
Nuclear Repulsion	2293.95748485	Eh
Electronic Energy	-4343.11155978	Eh
One Electron Energy	-7384.73094694	Eh
Two Electron Energy	3041.61938715	Eh
Potential Energy	-4092.70617581	Eh
Kinetic Energy	2043.55210087	Eh
Virial Ratio	2.00274129
Dispersion correction	-0.019411560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.17338	5.71285	0.53947
y	-16.88011	15.31797	-1.56214
z	3.76649	-3.99618	-0.22969
μ [Debye]			4.24112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15407494	Eh
Final Single Point Energy	-2049.1734865
CPCM Dielectric	-0.02518746	Eh
Nuclear Repulsion	2293.95748485	Eh
Dispersion correction	-0.019411560	Eh

Report data

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