Transfluthrin_CONF5_water

Title:	Transfluthrin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406185
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_CONF5_water
Cl	-3.064610	0.784082	2.380644
Cl	-5.016423	1.657471	0.444377
F	4.098297	-1.446680	0.231164
F	1.357303	1.725574	-1.905962
F	2.152398	3.583496	-0.158782
F	4.933649	0.427350	1.930785
O	0.834063	-1.079929	-1.930778
O	0.811127	-1.835668	0.170939
C	-2.154126	-2.612753	-0.471719
C	-1.242189	-1.547486	-1.041033
C	-2.163299	-1.239500	0.132061
C	-1.612265	-3.741090	0.370874
C	-3.282107	-3.049446	-1.375894
C	-3.264921	-0.295726	-0.085351
C	0.216772	-1.522433	-0.833820
C	-3.712123	0.587604	0.797999
C	2.253614	-0.943821	-1.893054
C	2.707682	0.085651	-0.897595
C	3.614498	-0.210192	0.106581
C	2.232829	1.386640	-0.958698
C	2.646325	2.348986	-0.058292
C	4.043802	0.758590	0.994491
C	3.560949	2.047388	0.928164
H	-1.560949	-1.147590	-1.996537
H	-1.661399	-1.169322	1.090391
H	-2.440699	-4.231438	0.884607
H	-1.121665	-4.491271	-0.251351
H	-0.907251	-3.413213	1.130256
H	-2.963582	-3.899820	-1.980799
H	-4.144411	-3.366536	-0.787273
H	-3.609444	-2.269542	-2.061580
H	-3.758242	-0.307829	-1.049950
H	2.528746	-0.635935	-2.900181
H	2.724004	-1.908259	-1.707791
H	3.891672	2.801990	1.630007

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	1.721233
Cl2	C16	1.723619
F3	C19	1.333599
F4	C20	1.333691
F5	C21	1.333446
F6	C22	1.333489
O7	C15	1.334232
O7	C17	1.426560
O8	C15	1.208683
C9	C10	1.513453
C9	C12	1.508881
C9	C13	1.510157
C9	C11	1.500153
C10	C11	1.522974
C10	H24	1.083749
C10	C15	1.473815
C11	C14	1.466816
C11	H25	1.084078
C12	H28	1.086834
C12	H27	1.091157
C12	H26	1.091176
C13	H29	1.091102
C13	H31	1.088837
C13	H30	1.091141
C14	H32	1.083496
C14	C16	1.326864
C17	C18	1.502308
C17	H33	1.088483
C17	H34	1.088912
C18	C20	1.386287
C18	C19	1.384994
C19	C22	1.382470
C20	C21	1.381238
C21	C23	1.378620
C22	C23	1.377878
C23	H35	1.082306

Solvation input


CPCM Dielectric	-0.02565713Eh
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	-2049.15584687	Eh
Nuclear Repulsion	2261.32643624	Eh
Electronic Energy	-4310.48228310	Eh
One Electron Energy	-7319.56552556	Eh
Two Electron Energy	3009.08324246	Eh
Potential Energy	-4092.70262229	Eh
Kinetic Energy	2043.54677543	Eh
Virial Ratio	2.00274477
Dispersion correction	-0.016921935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.11471	13.02613	-0.08858
y	-29.87009	29.20745	-0.66264
z	-11.60229	10.05422	-1.54807
μ [Debye]			4.28612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15584687	Eh
Final Single Point Energy	-2049.1727688
CPCM Dielectric	-0.02565713	Eh
Nuclear Repulsion	2261.32643624	Eh
Dispersion correction	-0.016921935	Eh

Report data

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