Transfluthrin_CONF4_water

Title:	Transfluthrin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443405
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_CONF4_water
Cl	-2.993068	0.763892	2.384455
Cl	-4.975017	1.646050	0.483158
F	4.081064	-1.420134	0.204776
F	1.307772	1.742207	-1.904039
F	2.064223	3.585128	-0.123981
F	4.872234	0.438832	1.941795
O	0.819044	-1.068514	-1.958061
O	0.814935	-1.857177	0.131147
C	-2.149648	-2.643663	-0.493276
C	-1.248824	-1.570388	-1.062553
C	-2.155590	-1.278263	0.127227
C	-1.588801	-3.782517	0.322600
C	-3.292589	-3.071577	-1.383191
C	-3.258371	-0.331226	-0.068641
C	0.211353	-1.536875	-0.865766
C	-3.677742	0.562200	0.818255
C	2.236907	-0.916444	-1.918325
C	2.675494	0.108076	-0.910338
C	3.580131	-0.189427	0.095308
C	2.181401	1.402418	-0.956294
C	2.574163	2.356749	-0.038206
C	3.986810	0.771297	1.002331
C	3.484438	2.053217	0.951490
H	-1.577838	-1.158487	-2.009469
H	-1.639619	-1.215280	1.078432
H	-0.875975	-3.462602	1.078047
H	-2.405675	-4.290155	0.838035
H	-1.099933	-4.516602	-0.320047
H	-4.149768	-3.380662	-0.782747
H	-3.622220	-2.289310	-2.065172
H	-2.989818	-3.925139	-1.991788
H	-3.772631	-0.344856	-1.022089
H	2.511261	-0.595932	-2.922117
H	2.717838	-1.877588	-1.741222
H	3.797182	2.801289	1.668365

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	1.721174
Cl2	C16	1.723352
F3	C19	1.333250
F4	C20	1.333006
F5	C21	1.332783
F6	C22	1.333080
O7	C15	1.334825
O7	C17	1.426548
O8	C15	1.208611
C9	C10	1.512442
C9	C12	1.509037
C9	C13	1.510422
C9	C11	1.499792
C10	C11	1.524184
C10	H24	1.083772
C10	C15	1.473759
C11	C14	1.466755
C11	H25	1.083967
C12	H26	1.086815
C12	H28	1.091269
C12	H27	1.091170
C13	H31	1.091159
C13	H30	1.088897
C13	H29	1.091248
C14	H32	1.083380
C14	C16	1.326901
C17	C18	1.502677
C17	H33	1.088851
C17	H34	1.089246
C18	C20	1.386204
C18	C19	1.384991
C19	C22	1.382414
C20	C21	1.381266
C21	C23	1.378488
C22	C23	1.377781
C23	H35	1.082280

Solvation input


CPCM Dielectric	-0.02555499Eh
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	-2049.15585778	Eh
Nuclear Repulsion	2265.84045127	Eh
Electronic Energy	-4314.99630905	Eh
One Electron Energy	-7328.60631504	Eh
Two Electron Energy	3013.61000599	Eh
Potential Energy	-4092.70747358	Eh
Kinetic Energy	2043.55161580	Eh
Virial Ratio	2.00274240
Dispersion correction	-0.016958750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.09455	12.97566	-0.11889
y	-30.05861	29.40228	-0.65633
z	-11.85361	10.31465	-1.53896
μ [Debye]			4.26333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15585778	Eh
Final Single Point Energy	-2049.17281653
CPCM Dielectric	-0.02555499	Eh
Nuclear Repulsion	2265.84045127	Eh
Dispersion correction	-0.016958750	Eh

Report data

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