Transfluthrin_CONF76_water

Title:	Transfluthrin_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443382
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_CONF76_water
Cl	-1.408952	1.919007	1.528344
Cl	-3.960224	2.805388	0.513357
F	1.049457	-0.246421	1.857727
F	3.611404	-1.270060	-1.952293
F	4.459126	1.260840	-2.048848
F	1.820316	2.309048	1.691880
O	0.334392	-2.240414	0.059995
O	0.227315	-1.684339	-2.096346
C	-2.689360	-2.295538	0.169030
C	-1.764346	-1.631205	-0.827657
C	-2.246161	-0.889759	0.423102
C	-2.219871	-3.372645	1.118112
C	-4.087478	-2.554166	-0.343370
C	-3.128497	0.272236	0.262409
C	-0.322220	-1.860943	-1.032144
C	-2.862804	1.492605	0.711684
C	1.761044	-2.234825	0.018716
C	2.280873	-0.826343	-0.058252
C	1.863561	0.118642	0.868110
C	3.160038	-0.406365	-1.042001
C	3.598141	0.904875	-1.095783
C	2.274674	1.434288	0.793490
C	3.152275	1.841903	-0.189184
H	-2.247394	-1.331577	-1.750507
H	-1.492674	-0.790564	1.194838
H	-2.996093	-3.549062	1.864598
H	-2.053951	-4.312932	0.590257
H	-1.310628	-3.116229	1.654452
H	-4.143929	-3.550737	-0.783510
H	-4.807896	-2.512759	0.475335
H	-4.404056	-1.845609	-1.107956
H	-4.067028	0.139104	-0.261814
H	2.131773	-2.847695	-0.801167
H	2.072656	-2.707602	0.948355
H	3.488223	2.869256	-0.244448

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	1.721173
Cl2	C16	1.722517
F3	C19	1.332433
F4	C20	1.333541
F5	C21	1.332794
F6	C22	1.333698
O7	C17	1.427260
O7	C15	1.329626
O8	C15	1.210662
C9	C10	1.513398
C9	C13	1.511349
C9	C12	1.510409
C9	C11	1.495725
C10	H24	1.083866
C10	C11	1.531759
C10	C15	1.474558
C11	C14	1.467846
C11	H25	1.083125
C12	H28	1.086339
C12	H27	1.091009
C12	H26	1.091277
C13	H30	1.091327
C13	H31	1.089434
C13	H29	1.090900
C14	H32	1.083224
C14	C16	1.327306
C17	C18	1.503319
C17	H34	1.088508
C17	H33	1.088695
C18	C20	1.384585
C18	C19	1.387549
C19	C22	1.380401
C20	C21	1.383538
C21	C23	1.377948
C22	C23	1.379124
C23	H35	1.082298

Solvation input


CPCM Dielectric	-0.02605057Eh
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	-2049.15215204	Eh
Nuclear Repulsion	2361.56272172	Eh
Electronic Energy	-4410.71487376	Eh
One Electron Energy	-7519.82445914	Eh
Two Electron Energy	3109.10958538	Eh
Potential Energy	-4092.70004272	Eh
Kinetic Energy	2043.54789068	Eh
Virial Ratio	2.00274242
Dispersion correction	-0.019353934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.41733	20.87238	-0.54496
y	-30.39875	29.18336	-1.21540
z	-1.08387	2.05799	0.97412
μ [Debye]			4.19441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15215204	Eh
Final Single Point Energy	-2049.17150597
CPCM Dielectric	-0.02605057	Eh
Nuclear Repulsion	2361.56272172	Eh
Dispersion correction	-0.019353934	Eh

Report data

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