Transfluthrin_CONF11_water

Title:	Transfluthrin_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407461
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_CONF11_water
Cl	-2.035408	1.349361	2.131058
Cl	-4.181395	2.705216	0.761896
F	0.940291	1.550220	-1.002093
F	4.106563	-1.928050	-0.790412
F	5.051635	-0.924031	1.492631
F	1.850657	2.505082	1.314106
O	0.513056	-0.816975	-2.277299
O	0.398246	-2.107460	-0.458399
C	-2.692705	-2.061862	-0.886565
C	-1.596626	-1.167021	-1.412024
C	-2.342861	-0.822854	-0.121601
C	-2.392016	-3.391608	-0.239224
C	-3.947306	-2.094776	-1.727294
C	-3.192767	0.372155	-0.103087
C	-0.154325	-1.448054	-1.307201
C	-3.137932	1.335353	0.808790
C	1.936368	-0.831962	-2.228139
C	2.480889	-0.234897	-0.958119
C	1.946167	0.914938	-0.397471
C	3.540012	-0.828626	-0.291141
C	4.033689	-0.308726	0.890033
C	2.424084	1.419054	0.797007
C	3.476867	0.818242	1.453220
H	-1.869958	-0.570136	-2.274318
H	-1.765793	-1.000534	0.778882
H	-2.143530	-4.143062	-0.990144
H	-1.580242	-3.349192	0.482114
H	-3.281254	-3.738044	0.289951
H	-4.122261	-1.168359	-2.272957
H	-3.878221	-2.895626	-2.464819
H	-4.821660	-2.290975	-1.104811
H	-3.919989	0.494644	-0.896682
H	2.251968	-0.243729	-3.088817
H	2.307459	-1.846485	-2.369944
H	3.856692	1.222256	2.382547

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	1.721670
Cl2	C16	1.722655
F3	C19	1.334518
F4	C20	1.333786
F5	C21	1.333394
F6	C22	1.332541
O7	C17	1.424240
O7	C15	1.335945
O8	C15	1.208559
C9	C10	1.509383
C9	C12	1.509201
C9	C13	1.510607
C9	C11	1.497565
C10	C11	1.529872
C10	H24	1.083759
C10	C15	1.473160
C11	C14	1.466537
C11	H25	1.084180
C12	H27	1.086786
C12	H26	1.091013
C12	H28	1.091232
C13	H30	1.090906
C13	H29	1.089314
C13	H31	1.091088
C14	H32	1.083351
C14	C16	1.327508
C17	H34	1.089529
C17	H33	1.089214
C17	C18	1.505304
C18	C19	1.386497
C18	C20	1.385321
C19	C22	1.381780
C20	C21	1.381733
C21	C23	1.377420
C22	C23	1.378384
C23	H35	1.082194

Solvation input


CPCM Dielectric	-0.02517023Eh
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	-2049.15329268	Eh
Nuclear Repulsion	2319.59402271	Eh
Electronic Energy	-4368.74731540	Eh
One Electron Energy	-7436.32959339	Eh
Two Electron Energy	3067.58227800	Eh
Potential Energy	-4092.70388923	Eh
Kinetic Energy	2043.55059655	Eh
Virial Ratio	2.00274165
Dispersion correction	-0.017980478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.59550	20.09427	-0.50123
y	-24.92299	24.59929	-0.32371
z	-15.64909	14.22726	-1.42182
μ [Debye]			3.91931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15329268	Eh
Final Single Point Energy	-2049.17127316
CPCM Dielectric	-0.02517023	Eh
Nuclear Repulsion	2319.59402271	Eh
Dispersion correction	-0.017980478	Eh

Report data

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