Transfluthrin_CONF87_octanol

Title:	Transfluthrin_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407465
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_CONF87_octanol
Cl	-4.173071	0.400031	1.897174
Cl	-6.279492	0.140992	-0.057370
F	3.575467	1.441520	-2.025423
F	1.533357	0.461957	2.100069
F	3.605652	-1.108750	2.747474
F	5.624316	-0.135392	-1.377244
O	0.110111	1.152617	-0.433999
O	0.730638	0.492499	-2.473416
C	-1.485342	-1.629144	-1.019327
C	-1.347879	-0.260103	-1.639524
C	-2.264910	-0.462268	-0.458526
C	-0.362266	-2.172959	-0.170924
C	-2.181030	-2.685939	-1.840249
C	-3.714146	-0.340685	-0.657637
C	-0.069158	0.487454	-1.571213
C	-4.592296	0.015988	0.271370
C	1.322351	1.893572	-0.283671
C	2.489025	0.999056	0.022893
C	3.550941	0.818180	-0.849530
C	2.536197	0.320905	1.232337
C	3.600923	-0.492130	1.565736
C	4.618327	0.002905	-0.513664
C	4.656183	-0.659486	0.693513
H	-1.819148	-0.156892	-2.612091
H	-1.898148	-0.097435	0.493169
H	0.069317	-1.427059	0.495157
H	-0.728078	-2.989463	0.453836
H	0.439288	-2.570540	-0.796662
H	-2.680102	-3.411028	-1.194656
H	-2.925771	-2.275317	-2.521179
H	-1.453439	-3.228381	-2.446519
H	-4.109685	-0.551705	-1.644446
H	1.136871	2.567356	0.549695
H	1.510691	2.507712	-1.161915
H	5.494197	-1.294604	0.950587

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	1.722346
Cl2	C16	1.723463
F3	C19	1.331119
F4	C20	1.333620
F5	C21	1.332947
F6	C22	1.333008
O7	C17	1.428684
O7	C15	1.329600
O8	C15	1.205682
C9	C11	1.511232
C9	C12	1.508914
C9	C13	1.508214
C9	C10	1.509243
C10	C11	1.508832
C10	C15	1.482780
C10	H24	1.085649
C11	C14	1.467894
C11	H25	1.083209
C12	H26	1.089172
C12	H27	1.091248
C12	H28	1.091837
C13	H29	1.091612
C13	H31	1.091419
C13	H30	1.089456
C14	C16	1.327184
C14	H32	1.083869
C17	C18	1.501755
C17	H33	1.087606
C17	H34	1.088096
C18	C19	1.386183
C18	C20	1.387396
C19	C22	1.384483
C20	C21	1.380515
C21	C23	1.379259
C22	C23	1.377487
C23	H35	1.082464

Solvation input


CPCM Dielectric	-0.02277499Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.16675744	Eh
Nuclear Repulsion	2259.09698394	Eh
Electronic Energy	-4308.26374138	Eh
One Electron Energy	-7314.43116181	Eh
Two Electron Energy	3006.16742043	Eh
Potential Energy	-4092.70582305	Eh
Kinetic Energy	2043.53906561	Eh
Virial Ratio	2.00275389
Dispersion correction	-0.018287357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63734	5.96755	0.33021
y	-13.37457	12.98705	-0.38751
z	-12.35942	12.61934	0.25993
μ [Debye]			1.45298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16675744	Eh
Final Single Point Energy	-2049.1850448
CPCM Dielectric	-0.02277499	Eh
Nuclear Repulsion	2259.09698394	Eh
Dispersion correction	-0.018287357	Eh

Report data

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