Transfluthrin_CONF26_water

Title:	Transfluthrin_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443414
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_CONF26_water
Cl	-2.686388	-2.297555	1.544206
Cl	-4.590788	-0.368980	2.532609
F	4.099352	0.974774	-1.923498
F	1.019607	-1.020612	1.031125
F	2.290258	0.094804	3.095134
F	5.392226	2.038852	0.150568
O	0.387646	-0.480217	-1.602020
O	0.598396	1.721960	-1.899407
C	-2.595399	0.107985	-2.289012
C	-1.554104	0.839070	-1.467571
C	-2.345308	-0.309820	-0.867811
C	-2.183615	-0.842302	-3.385906
C	-3.829386	0.903569	-2.637540
C	-3.281329	-0.019620	0.223007
C	-0.097176	0.754134	-1.688302
C	-3.486506	-0.794840	1.280571
C	1.797329	-0.659374	-1.685186
C	2.514034	-0.047423	-0.513665
C	3.638601	0.741580	-0.693223
C	2.087975	-0.258774	0.790299
C	2.749428	0.311022	1.861805
C	4.311121	1.293591	0.381260
C	3.872404	1.088652	1.671680
H	-1.852903	1.835950	-1.163328
H	-1.797741	-1.238505	-0.767492
H	-3.035929	-1.461699	-3.669400
H	-1.868130	-0.291928	-4.274137
H	-1.377400	-1.513280	-3.098458
H	-4.082946	1.650141	-1.886461
H	-3.679312	1.429332	-3.581765
H	-4.687964	0.241312	-2.759397
H	-3.841210	0.906965	0.181872
H	2.178460	-0.268439	-2.627476
H	1.942806	-1.738498	-1.694742
H	4.393509	1.524801	2.513977

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	1.722743
Cl2	C16	1.722903
F3	C19	1.334259
F4	C20	1.334093
F5	C21	1.333675
F6	C22	1.333199
O7	C17	1.423454
O7	C15	1.328954
O8	C15	1.210402
C9	C13	1.509023
C9	C10	1.514446
C9	C12	1.508571
C9	C11	1.502304
C10	H24	1.084258
C10	C11	1.518441
C10	C15	1.476000
C11	C14	1.466368
C11	H25	1.082751
C12	H28	1.087575
C12	H27	1.091511
C12	H26	1.091082
C13	H29	1.088936
C13	H30	1.091105
C13	H31	1.091141
C14	H32	1.083383
C14	C16	1.327217
C17	C18	1.503533
C17	H34	1.088928
C17	H33	1.089037
C18	C20	1.387991
C18	C19	1.385431
C19	C22	1.382575
C20	C21	1.382141
C21	C23	1.379105
C22	C23	1.378280
C23	H35	1.082239

Solvation input


CPCM Dielectric	-0.02708017Eh
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	-2049.15351095	Eh
Nuclear Repulsion	2287.00609907	Eh
Electronic Energy	-4336.15961001	Eh
One Electron Energy	-7370.69587812	Eh
Two Electron Energy	3034.53626811	Eh
Potential Energy	-4092.69484087	Eh
Kinetic Energy	2043.54132992	Eh
Virial Ratio	2.00274630
Dispersion correction	-0.017757079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.72351	18.34142	-0.38209
y	2.62770	-3.23218	-0.60448
z	-29.14454	28.22894	-0.91560
μ [Debye]			2.95300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15351095	Eh
Final Single Point Energy	-2049.17126802
CPCM Dielectric	-0.02708017	Eh
Nuclear Repulsion	2287.00609907	Eh
Dispersion correction	-0.017757079	Eh

Report data

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