Transfluthrin_CONF30_water

Title:	Transfluthrin_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414262
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_CONF30_water
Cl	-3.998456	-1.327949	2.170546
Cl	-5.099696	1.318503	1.857568
F	4.603439	0.512096	-2.127292
F	1.335529	-0.234938	1.176480
F	2.739104	1.256287	2.892650
F	6.015379	1.960198	-0.396329
O	0.823862	-0.297573	-1.615556
O	-0.076716	-2.201586	-0.839762
C	-2.669281	-1.001810	-2.135290
C	-1.480316	-0.362498	-1.446790
C	-2.690877	-0.813002	-0.647275
C	-2.595923	-2.412420	-2.666056
C	-3.480884	-0.088853	-3.021585
C	-3.524431	0.205663	0.000310
C	-0.203883	-1.075279	-1.256224
C	-4.114901	0.076722	1.181830
C	2.156287	-0.789554	-1.470004
C	2.924437	0.091310	-0.528142
C	4.123752	0.678703	-0.894176
C	2.481759	0.311980	0.768129
C	3.206257	1.080062	1.657079
C	4.856663	1.436596	0.001457
C	4.406232	1.649017	1.285353
H	-1.382194	0.704448	-1.609008
H	-2.536698	-1.722690	-0.078769
H	-2.129384	-3.112336	-1.976098
H	-3.606826	-2.775996	-2.862812
H	-2.045488	-2.443483	-3.608393
H	-4.525377	-0.404688	-3.039483
H	-3.449239	0.953595	-2.707687
H	-3.104564	-0.131438	-4.044850
H	-3.673836	1.145423	-0.517816
H	2.608195	-0.789091	-2.459288
H	2.165081	-1.816709	-1.107230
H	4.979523	2.243381	1.985083

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	1.721691
Cl2	C16	1.722923
F3	C19	1.333579
F4	C20	1.334059
F5	C21	1.332638
F6	C22	1.332297
O7	C17	1.427791
O7	C15	1.337986
O8	C15	1.207551
C9	C12	1.508945
C9	C11	1.500101
C9	C10	1.515384
C9	C13	1.509208
C10	H24	1.083659
C10	C11	1.519091
C10	C15	1.474331
C11	H25	1.083745
C11	C14	1.466921
C12	H26	1.087926
C12	H28	1.091761
C12	H27	1.092165
C13	H29	1.091347
C13	H31	1.091101
C13	H30	1.089142
C14	H32	1.083478
C14	C16	1.327129
C17	H34	1.089371
C17	H33	1.087614
C17	C18	1.501026
C18	C20	1.387436
C18	C19	1.384691
C19	C22	1.383372
C20	C21	1.380246
C21	C23	1.379069
C22	C23	1.377098
C23	H35	1.082383

Solvation input


CPCM Dielectric	-0.02469565Eh
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	-2049.15517685	Eh
Nuclear Repulsion	2209.10333620	Eh
Electronic Energy	-4258.25851305	Eh
One Electron Energy	-7214.74468708	Eh
Two Electron Energy	2956.48617403	Eh
Potential Energy	-4092.69596607	Eh
Kinetic Energy	2043.54078922	Eh
Virial Ratio	2.00274738
Dispersion correction	-0.016251951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.96047	17.37181	0.41134
y	-10.98178	11.81287	0.83109
z	-27.54641	26.05835	-1.48806
μ [Debye]			4.45666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15517685	Eh
Final Single Point Energy	-2049.1714288
CPCM Dielectric	-0.02469565	Eh
Nuclear Repulsion	2209.1033362	Eh
Dispersion correction	-0.016251951	Eh

Report data

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