Transfluthrin_CONF73_water

Title:	Transfluthrin_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464944
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF73_water
Cl	-1.665368	1.885264	0.322574
Cl	-4.141327	2.864668	-0.793940
F	1.129094	0.717717	1.380552
F	4.039287	-2.080210	-1.033154
F	5.553409	0.026418	-1.642490
F	2.633172	2.832662	0.737930
O	0.385605	-1.716128	-0.028942
O	-0.681856	-1.869090	1.939033
C	-3.182106	-2.173984	0.025010
C	-1.896769	-1.361136	-0.058570
C	-3.122619	-0.816395	0.635711
C	-3.271546	-3.378642	0.926913
C	-3.911472	-2.349883	-1.284049
C	-3.837705	0.336622	0.046331
C	-0.703011	-1.674219	0.746591
C	-3.289597	1.531947	-0.116621
C	1.670519	-1.907533	0.567037
C	2.539699	-0.742339	0.197217
C	2.216352	0.535154	0.629228
C	3.676418	-0.879960	-0.580640
C	4.461095	0.213507	-0.902425
C	2.992048	1.627122	0.298804
C	4.127957	1.477875	-0.470009
H	-1.680718	-0.961381	-1.042531
H	-3.060382	-0.796520	1.720948
H	-2.836405	-3.212591	1.909609
H	-4.318990	-3.645703	1.076139
H	-2.774172	-4.238620	0.475553
H	-4.977199	-2.506780	-1.107824
H	-3.804725	-1.488628	-1.943902
H	-3.532232	-3.223177	-1.816728
H	-4.873251	0.207476	-0.247535
H	2.075364	-2.841290	0.183268
H	1.599123	-2.000369	1.650149
H	4.742251	2.331450	-0.725683

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	1.719257
Cl2	C16	1.720567
F3	C19	1.334147
F4	C20	1.333058
F5	C21	1.332610
F6	C22	1.332273
O7	C17	1.429276
O7	C15	1.337271
O8	C15	1.208445
C9	C13	1.508824
C9	C12	1.507524
C9	C10	1.523089
C9	C11	1.489813
C10	C11	1.510456
C10	H24	1.083818
C10	C15	1.473555
C11	H25	1.087202
C11	C14	1.479245
C12	H28	1.091178
C12	H26	1.087480
C12	H27	1.091205
C13	H30	1.090211
C13	H31	1.090969
C13	H29	1.091534
C14	C16	1.325058
C14	H32	1.084155
C17	C18	1.499973
C17	H34	1.089425
C17	H33	1.087695
C18	C19	1.386786
C18	C20	1.384244
C19	C22	1.379594
C20	C21	1.383811
C21	C23	1.377168
C22	C23	1.379724
C23	H35	1.082274

Solvation input


CPCM Dielectric	-0.02358217Eh
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	-2049.15324510	Eh
Nuclear Repulsion	2297.20056405	Eh
Electronic Energy	-4346.35380915	Eh
One Electron Energy	-7391.31108086	Eh
Two Electron Energy	3044.95727171	Eh
Potential Energy	-4092.71433627	Eh
Kinetic Energy	2043.56109117	Eh
Virial Ratio	2.00273648
Dispersion correction	-0.018069932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.59102	26.27852	-0.31249
y	-28.83511	27.97612	-0.85899
z	1.15100	-2.03043	-0.87943
μ [Debye]			3.22409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1532451	Eh
Final Single Point Energy	-2049.17131503
CPCM Dielectric	-0.02358217	Eh
Nuclear Repulsion	2297.20056405	Eh
Dispersion correction	-0.018069932	Eh

Report data

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