Transfluthrin_CONF24_octanol

Title:	Transfluthrin_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403368
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_CONF24_octanol
Cl	-3.332637	-2.536496	1.181343
Cl	-5.076431	-0.515059	2.277546
F	3.741462	1.260902	-2.018205
F	1.508165	-1.339717	1.201578
F	2.957299	-0.179482	3.137966
F	5.196493	2.394140	-0.086557
O	0.352678	-0.509142	-1.313429
O	0.601750	1.658069	-1.781558
C	-2.582084	0.293171	-2.228768
C	-1.563618	0.864189	-1.267009
C	-2.457873	-0.278866	-0.840357
C	-2.129414	-0.575130	-3.377496
C	-3.745892	1.184996	-2.583510
C	-3.466649	-0.027571	0.195716
C	-0.106310	0.727468	-1.483554
C	-3.890617	-0.910125	1.091051
C	1.746725	-0.732237	-1.522753
C	2.582626	-0.075581	-0.461228
C	3.533404	0.887801	-0.756436
C	2.411272	-0.416273	0.872043
C	3.158517	0.178806	1.869923
C	4.288193	1.475727	0.242603
C	4.106937	1.132275	1.564786
H	-1.817788	1.845198	-0.879315
H	-1.985850	-1.252803	-0.799371
H	-2.974852	-1.147359	-3.764111
H	-1.743435	0.035484	-4.196452
H	-1.357090	-1.290300	-3.098310
H	-4.627166	0.588832	-2.828216
H	-4.018570	1.872836	-1.784041
H	-3.501240	1.788895	-3.459326
H	-3.899218	0.964101	0.253119
H	2.042029	-0.407550	-2.519608
H	1.866279	-1.813844	-1.484337
H	4.695886	1.598050	2.344626

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	1.721795
Cl2	C16	1.723369
F3	C19	1.332124
F4	C20	1.333021
F5	C21	1.332964
F6	C22	1.332981
O7	C17	1.427219
O7	C15	1.329969
O8	C15	1.206720
C9	C13	1.508523
C9	C10	1.512718
C9	C12	1.509448
C9	C11	1.506765
C10	H24	1.085029
C10	C11	1.512712
C10	C15	1.479639
C11	C14	1.467728
C11	H25	1.083069
C12	H28	1.088989
C12	H27	1.092025
C12	H26	1.091642
C13	H30	1.089324
C13	H31	1.091605
C13	H29	1.091758
C14	C16	1.326754
C14	H32	1.083432
C17	C18	1.502253
C17	H34	1.088872
C17	H33	1.089195
C18	C20	1.386739
C18	C19	1.385363
C19	C22	1.383272
C20	C21	1.381397
C21	C23	1.379026
C22	C23	1.378035
C23	H35	1.082570

Solvation input


CPCM Dielectric	-0.02273754Eh
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	-2049.16673821	Eh
Nuclear Repulsion	2254.74116072	Eh
Electronic Energy	-4303.90789893	Eh
One Electron Energy	-7306.05050960	Eh
Two Electron Energy	3002.14261068	Eh
Potential Energy	-4092.71072820	Eh
Kinetic Energy	2043.54398999	Eh
Virial Ratio	2.00275147
Dispersion correction	-0.017340204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.06413	16.88232	-0.18181
y	4.76509	-5.14388	-0.37879
z	-27.45384	26.64140	-0.81244
μ [Debye]			2.32486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16673821	Eh
Final Single Point Energy	-2049.18407841
CPCM Dielectric	-0.02273754	Eh
Nuclear Repulsion	2254.74116072	Eh
Dispersion correction	-0.017340204	Eh

Report data

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