Transfluthrin_CONF27_octanol

Title:	Transfluthrin_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403365
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_CONF27_octanol
Cl	-3.200207	-2.678138	0.631108
Cl	-4.734869	-1.060858	2.461412
F	3.831764	1.810692	-1.642609
F	1.431198	-1.618933	0.508413
F	2.874166	-1.229635	2.727418
F	5.286385	2.170717	0.561123
O	0.341810	0.039023	-1.541971
O	0.636387	2.219393	-1.178417
C	-2.633899	0.982001	-1.838967
C	-1.523922	1.310598	-0.862892
C	-2.374737	0.072752	-0.667832
C	-2.312871	0.460899	-3.217943
C	-3.827329	1.906165	-1.825224
C	-3.279340	0.016494	0.487736
C	-0.086520	1.253470	-1.207824
C	-3.675946	-1.091664	1.101398
C	1.726529	-0.117421	-1.846968
C	2.582386	0.087834	-0.629104
C	3.580421	1.047167	-0.579654
C	2.373210	-0.675137	0.509976
C	3.121988	-0.478871	1.654231
C	4.338003	1.234127	0.562064
C	4.114649	0.478001	1.692503
H	-1.739768	2.150151	-0.210881
H	-1.897574	-0.864815	-0.925956
H	-3.198948	-0.008665	-3.649153
H	-2.019150	1.277510	-3.880637
H	-1.518117	-0.282146	-3.226092
H	-3.679175	2.721981	-2.535065
H	-4.730319	1.369071	-2.122120
H	-4.012284	2.356380	-0.850518
H	-3.653324	0.952382	0.885869
H	2.020780	0.547206	-2.658201
H	1.820149	-1.139205	-2.211803
H	4.705629	0.629114	2.586907

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	1.721743
Cl2	C16	1.723921
F3	C19	1.332673
F4	C20	1.333469
F5	C21	1.332964
F6	C22	1.332903
O7	C17	1.426515
O7	C15	1.330414
O8	C15	1.206842
C9	C13	1.509484
C9	C10	1.514182
C9	C12	1.508702
C9	C11	1.505143
C10	H24	1.084692
C10	C11	1.514661
C10	C15	1.479313
C11	C14	1.468608
C11	H25	1.083210
C12	H28	1.088033
C12	H26	1.091588
C12	H27	1.091920
C13	H31	1.089474
C13	H29	1.091503
C13	H30	1.091791
C14	H32	1.083633
C14	C16	1.327363
C17	H34	1.088996
C17	C18	1.502602
C17	H33	1.089225
C18	C20	1.386861
C18	C19	1.385222
C19	C22	1.382897
C20	C21	1.381488
C21	C23	1.379291
C22	C23	1.378226
C23	H35	1.082613

Solvation input


CPCM Dielectric	-0.02245828Eh
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	-2049.16651685	Eh
Nuclear Repulsion	2265.83989806	Eh
Electronic Energy	-4315.00641492	Eh
One Electron Energy	-7328.25153834	Eh
Two Electron Energy	3013.24512343	Eh
Potential Energy	-4092.70369188	Eh
Kinetic Energy	2043.53717503	Eh
Virial Ratio	2.00275470
Dispersion correction	-0.017474278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.52543	18.24826	-0.27717
y	12.94225	-13.08540	-0.14314
z	-23.92818	23.02306	-0.90512
μ [Debye]			2.43345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16651685	Eh
Final Single Point Energy	-2049.18399113
CPCM Dielectric	-0.02245828	Eh
Nuclear Repulsion	2265.83989806	Eh
Dispersion correction	-0.017474278	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License