Transfluthrin_CONF32_octanol

Title:	Transfluthrin_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407502
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_CONF32_octanol
Cl	-4.238588	-1.242519	2.105803
Cl	-5.183306	1.451212	1.689470
F	4.439741	0.570346	-2.223419
F	1.539554	-0.440242	1.337453
F	2.926421	1.214124	2.931610
F	5.826799	2.199801	-0.624085
O	0.842122	-0.416041	-1.509511
O	-0.109178	-2.273272	-0.685657
C	-2.634126	-1.063497	-2.104843
C	-1.461628	-0.427117	-1.385135
C	-2.713720	-0.825279	-0.624590
C	-2.567655	-2.494049	-2.580690
C	-3.386208	-0.165745	-3.057814
C	-3.550917	0.233031	-0.048242
C	-0.203748	-1.160486	-1.139490
C	-4.228768	0.147310	1.089530
C	2.165669	-0.928118	-1.350206
C	2.951625	0.011799	-0.483701
C	4.050847	0.709798	-0.955572
C	2.594131	0.208083	0.842627
C	3.306448	1.059204	1.663784
C	4.769873	1.556845	-0.130055
C	4.405231	1.742640	1.185081
H	-1.333999	0.632469	-1.576326
H	-2.606584	-1.719511	-0.021217
H	-2.146107	-3.175509	-1.845755
H	-3.575202	-2.846090	-2.809482
H	-1.977147	-2.574025	-3.495471
H	-3.347032	0.887030	-2.780239
H	-2.965194	-0.250715	-4.061304
H	-4.436236	-0.459422	-3.114165
H	-3.623753	1.171481	-0.584857
H	2.605008	-1.007383	-2.342522
H	2.157214	-1.927808	-0.915913
H	4.968010	2.407806	1.827839

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	1.721782
Cl2	C16	1.723726
F3	C19	1.333462
F4	C20	1.333158
F5	C21	1.332593
F6	C22	1.332123
O7	C17	1.428068
O7	C15	1.336023
O8	C15	1.205488
C9	C12	1.509082
C9	C11	1.501410
C9	C10	1.515820
C9	C13	1.509881
C10	H24	1.084235
C10	C11	1.518123
C10	C15	1.476629
C11	H25	1.084061
C11	C14	1.467343
C12	H26	1.087299
C12	H28	1.091751
C12	H27	1.091526
C13	H31	1.091779
C13	H30	1.091542
C13	H29	1.089458
C14	H32	1.083489
C14	C16	1.327161
C17	H34	1.089983
C17	H33	1.088114
C17	C18	1.500667
C18	C20	1.387615
C18	C19	1.384974
C19	C22	1.384184
C20	C21	1.380616
C21	C23	1.379698
C22	C23	1.377340
C23	H35	1.082730

Solvation input


CPCM Dielectric	-0.02075869Eh
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	-2049.16774469	Eh
Nuclear Repulsion	2201.35983675	Eh
Electronic Energy	-4250.52758144	Eh
One Electron Energy	-7199.15331537	Eh
Two Electron Energy	2948.62573393	Eh
Potential Energy	-4092.69849138	Eh
Kinetic Energy	2043.53074668	Eh
Virial Ratio	2.00275846
Dispersion correction	-0.016201328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.04564	16.55290	0.50726
y	-11.99662	12.71376	0.71714
z	-26.76084	25.33931	-1.42152
μ [Debye]			4.24741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16774469	Eh
Final Single Point Energy	-2049.18394602
CPCM Dielectric	-0.02075869	Eh
Nuclear Repulsion	2201.35983675	Eh
Dispersion correction	-0.016201328	Eh

Report data

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