Transfluthrin_CONF1_octanol

Title:	Transfluthrin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443484
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_CONF1_octanol
Cl	-4.495006	1.577279	1.531910
Cl	-6.383839	0.413225	-0.311176
F	3.284750	2.550551	-0.522829
F	2.525562	-2.055300	-1.135540
F	4.090194	-2.586678	0.964734
F	4.894882	2.005596	1.536047
O	0.699228	-0.095815	-1.961644
O	0.195339	1.131753	-0.166598
C	-1.575216	-1.548001	0.164176
C	-1.329529	-0.547812	-0.945827
C	-2.384078	-0.277846	0.099973
C	-0.575720	-1.687514	1.286264
C	-2.197127	-2.862084	-0.239213
C	-3.795696	-0.275466	-0.302446
C	-0.096029	0.267969	-0.955735
C	-4.751870	0.467987	0.240205
C	1.964998	0.549552	-2.068804
C	2.856602	0.262535	-0.892173
C	3.477018	1.276409	-0.179712
C	3.092638	-1.040598	-0.480914
C	3.904524	-1.317207	0.602415
C	4.307048	0.997427	0.890823
C	4.525911	-0.301125	1.297816
H	-1.669798	-0.861429	-1.927366
H	-2.107481	0.465649	0.838788
H	0.271272	-2.302085	0.973556
H	-0.187445	-0.733661	1.639051
H	-1.042983	-2.182917	2.139264
H	-2.790742	-3.272264	0.580531
H	-2.843235	-2.781767	-1.112583
H	-1.418692	-3.588891	-0.478856
H	-4.091631	-0.925012	-1.117665
H	1.834018	1.621839	-2.211484
H	2.406251	0.150932	-2.981564
H	5.171727	-0.517367	2.139168

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	1.721920
Cl2	C16	1.723468
F3	C19	1.333467
F4	C20	1.334065
F5	C21	1.333156
F6	C22	1.333517
O7	C15	1.332901
O7	C17	1.424835
O8	C15	1.205718
C9	C12	1.509151
C9	C13	1.508745
C9	C11	1.507207
C9	C10	1.514215
C10	C15	1.478891
C10	H24	1.085153
C10	C11	1.509521
C11	C14	1.467860
C11	H25	1.084038
C12	H28	1.091498
C12	H27	1.088601
C12	H26	1.092190
C13	H31	1.091622
C13	H30	1.089349
C13	H29	1.092065
C14	C16	1.327201
C14	H32	1.083545
C17	H34	1.089373
C17	C18	1.503927
C17	H33	1.089639
C18	C19	1.385806
C18	C20	1.386724
C19	C22	1.383050
C20	C21	1.381765
C21	C23	1.379176
C22	C23	1.378326
C23	H35	1.082457

Solvation input


CPCM Dielectric	-0.02161630Eh
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	-2049.16817967	Eh
Nuclear Repulsion	2249.50923119	Eh
Electronic Energy	-4298.67741086	Eh
One Electron Energy	-7295.59409360	Eh
Two Electron Energy	2996.91668274	Eh
Potential Energy	-4092.69933309	Eh
Kinetic Energy	2043.53115342	Eh
Virial Ratio	2.00275847
Dispersion correction	-0.018064280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.06141	5.82712	0.76571
y	-16.55418	15.13203	-1.42215
z	-3.95340	3.01936	-0.93404
μ [Debye]			4.74251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16817967	Eh
Final Single Point Energy	-2049.18624395
CPCM Dielectric	-0.0216163	Eh
Nuclear Repulsion	2249.50923119	Eh
Dispersion correction	-0.018064280	Eh

Report data

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