Transfluthrin_CONF10_water

Title:	Transfluthrin_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403320
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_CONF10_water
Cl	-2.311921	0.995371	2.003274
Cl	-4.714828	1.700641	0.571706
F	4.481135	-0.912467	-0.750781
F	0.517225	1.626070	-0.982451
F	1.244081	2.945191	1.205597
F	5.215910	0.448891	1.414761
O	0.691743	-0.798684	-2.204934
O	0.869315	-1.981524	-0.319463
C	-2.137160	-2.698905	-0.738200
C	-1.281204	-1.600580	-1.320946
C	-2.107287	-1.366729	-0.055081
C	-1.527220	-3.872281	-0.011135
C	-3.331221	-3.092360	-1.575592
C	-3.213358	-0.406251	-0.118205
C	0.183780	-1.518672	-1.200543
C	-3.382966	0.617338	0.709508
C	2.078121	-0.480931	-2.160795
C	2.469575	0.298977	-0.933393
C	3.666482	0.037223	-0.286016
C	1.678250	1.309164	-0.406580
C	2.054959	2.000461	0.729357
C	4.051004	0.743144	0.837809
C	3.247447	1.730418	1.365046
H	-1.677824	-1.140109	-2.218073
H	-1.518403	-1.342466	0.855067
H	-1.085075	-4.579153	-0.714985
H	-0.764877	-3.585391	0.707919
H	-2.310752	-4.399677	0.535367
H	-4.144153	-3.450867	-0.942146
H	-3.713983	-2.277284	-2.188443
H	-3.055904	-3.902445	-2.252529
H	-3.947105	-0.520649	-0.907140
H	2.256590	0.115319	-3.054796
H	2.675051	-1.388412	-2.247061
H	3.543881	2.278054	2.250275

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	1.721591
Cl2	C16	1.722321
F3	C19	1.334757
F4	C20	1.334180
F5	C21	1.332983
F6	C22	1.332841
O7	C15	1.336118
O7	C17	1.423011
O8	C15	1.208508
C9	C10	1.509494
C9	C12	1.509126
C9	C13	1.510567
C9	C11	1.497410
C10	C11	1.529547
C10	H24	1.083595
C10	C15	1.472204
C11	C14	1.466252
C11	H25	1.084317
C12	H27	1.086513
C12	H26	1.091130
C12	H28	1.091207
C13	H31	1.091000
C13	H30	1.089239
C13	H29	1.091164
C14	H32	1.083462
C14	C16	1.327257
C17	C18	1.505991
C17	H33	1.089313
C17	H34	1.089628
C18	C20	1.387157
C18	C19	1.385712
C19	C22	1.381725
C20	C21	1.382083
C21	C23	1.378061
C22	C23	1.377822
C23	H35	1.082316

Solvation input


CPCM Dielectric	-0.02505535Eh
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	-2049.15300695	Eh
Nuclear Repulsion	2318.11888793	Eh
Electronic Energy	-4367.27189487	Eh
One Electron Energy	-7433.39861597	Eh
Two Electron Energy	3066.12672109	Eh
Potential Energy	-4092.70450278	Eh
Kinetic Energy	2043.55149584	Eh
Virial Ratio	2.00274107
Dispersion correction	-0.017970374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.17520	13.77145	-0.40376
y	-30.22979	29.69920	-0.53059
z	-13.80300	12.40870	-1.39430
μ [Debye]			3.92838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15300695	Eh
Final Single Point Energy	-2049.17097732
CPCM Dielectric	-0.02505535	Eh
Nuclear Repulsion	2318.11888793	Eh
Dispersion correction	-0.017970374	Eh

Report data

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