Transfluthrin_CONF58_water

Title:	Transfluthrin_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443393
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_CONF58_water
Cl	-1.644213	-0.485793	1.820335
Cl	-4.333549	0.140485	2.665351
F	3.856124	1.646441	-1.923128
F	1.302631	-1.177960	0.837029
F	2.542449	-0.185248	2.993710
F	5.111087	2.606509	0.225367
O	0.431520	-0.014467	-1.684755
O	-0.232957	-2.152675	-1.833015
C	-3.049463	-0.829457	-2.281029
C	-1.833487	-0.414223	-1.462576
C	-2.908806	-1.300576	-0.875579
C	-2.923709	-1.825760	-3.405131
C	-4.026092	0.283050	-2.576310
C	-3.768493	-0.784832	0.212540
C	-0.491684	-0.981917	-1.681049
C	-3.309969	-0.421003	1.401266
C	1.815080	-0.356899	-1.790751
C	2.536723	0.208168	-0.603397
C	3.516696	1.179050	-0.721622
C	2.233154	-0.235524	0.675276
C	2.875438	0.270468	1.786774
C	4.169464	1.678087	0.392033
C	3.854995	1.233513	1.657098
H	-1.837282	0.621586	-1.144175
H	-2.623028	-2.343295	-0.760690
H	-3.913845	-2.202195	-3.667397
H	-2.505275	-1.354563	-4.296000
H	-2.306508	-2.684666	-3.153312
H	-3.742067	0.808966	-3.489012
H	-5.028840	-0.121477	-2.726103
H	-4.078373	1.018913	-1.773176
H	-4.837257	-0.724549	0.041823
H	2.189312	0.068246	-2.719337
H	1.956902	-1.435651	-1.842414
H	4.363566	1.628983	2.526781

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	1.718883
Cl2	C16	1.720725
F3	C19	1.333148
F4	C20	1.334250
F5	C21	1.332386
F6	C22	1.332816
O7	C15	1.337265
O7	C17	1.429242
O8	C15	1.208597
C9	C11	1.488969
C9	C12	1.507328
C9	C10	1.523444
C9	C13	1.509525
C10	H24	1.083648
C10	C11	1.512117
C10	C15	1.473242
C11	H25	1.087259
C11	C14	1.479546
C12	H27	1.091220
C12	H26	1.091264
C12	H28	1.087230
C13	H29	1.091001
C13	H31	1.090528
C13	H30	1.091597
C14	H32	1.083990
C14	C16	1.325023
C17	H33	1.087690
C17	H34	1.089260
C17	C18	1.499960
C18	C19	1.384535
C18	C20	1.387091
C19	C22	1.383969
C20	C21	1.379849
C21	C23	1.379784
C22	C23	1.377289
C23	H35	1.082307

Solvation input


CPCM Dielectric	-0.02351045Eh
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	-2049.15326859	Eh
Nuclear Repulsion	2298.73131603	Eh
Electronic Energy	-4347.88458462	Eh
One Electron Energy	-7394.36205560	Eh
Two Electron Energy	3046.47747098	Eh
Potential Energy	-4092.70653336	Eh
Kinetic Energy	2043.55326476	Eh
Virial Ratio	2.00274033
Dispersion correction	-0.018089743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.77704	24.32462	-0.45242
y	-8.20212	8.91937	0.71725
z	-29.74488	28.87586	-0.86902
μ [Debye]			3.08630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15326859	Eh
Final Single Point Energy	-2049.17135834
CPCM Dielectric	-0.02351045	Eh
Nuclear Repulsion	2298.73131603	Eh
Dispersion correction	-0.018089743	Eh

Report data

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