Transfluthrin_CONF28_octanol

Title:	Transfluthrin_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403364
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_CONF28_octanol
Cl	-3.261175	-2.738660	0.369334
Cl	-4.795645	-1.301021	2.344912
F	3.817675	1.876641	-1.597506
F	1.461924	-1.635426	0.461845
F	2.978605	-1.358475	2.654990
F	5.349175	2.120756	0.575095
O	0.323156	0.125611	-1.472876
O	0.632865	2.281231	-0.988007
C	-2.640807	1.147131	-1.699753
C	-1.526431	1.359464	-0.697299
C	-2.391335	0.118771	-0.628042
C	-2.325291	0.767992	-3.125573
C	-3.825353	2.075924	-1.587854
C	-3.301478	-0.044392	0.512031
C	-0.093439	1.320441	-1.063209
C	-3.721519	-1.204393	1.000677
C	1.696888	-0.020137	-1.826354
C	2.592359	0.114932	-0.627556
C	3.599818	1.062988	-0.565060
C	2.414107	-0.701881	0.478960
C	3.200252	-0.565395	1.606957
C	4.396395	1.188355	0.558341
C	4.203133	0.379962	1.657548
H	-1.729260	2.132438	0.036258
H	-1.926986	-0.793463	-0.982183
H	-2.032816	1.648070	-3.701893
H	-1.530257	0.030035	-3.212018
H	-3.212604	0.344808	-3.599805
H	-3.673991	2.954974	-2.216750
H	-4.735483	1.577944	-1.927718
H	-3.998145	2.431123	-0.572632
H	-3.664895	0.849614	1.004761
H	1.969753	0.686084	-2.609352
H	1.772810	-1.021140	-2.248479
H	4.821947	0.485448	2.539594

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	1.721768
Cl2	C16	1.723384
F3	C19	1.332455
F4	C20	1.333586
F5	C21	1.332845
F6	C22	1.333207
O7	C17	1.425948
O7	C15	1.330037
O8	C15	1.206769
C9	C10	1.513880
C9	C12	1.508728
C9	C13	1.509413
C9	C11	1.506096
C10	C15	1.479486
C10	H24	1.084774
C10	C11	1.513993
C11	H25	1.083147
C11	C14	1.467906
C12	H26	1.091890
C12	H28	1.091469
C12	H27	1.088178
C13	H31	1.089357
C13	H29	1.091398
C13	H30	1.091709
C14	C16	1.326956
C14	H32	1.083560
C17	H34	1.089018
C17	C18	1.502408
C17	H33	1.089169
C18	C20	1.386844
C18	C19	1.384807
C19	C22	1.382853
C20	C21	1.381676
C21	C23	1.379141
C22	C23	1.378080
C23	H35	1.082619

Solvation input


CPCM Dielectric	-0.02247656Eh
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	-2049.16641464	Eh
Nuclear Repulsion	2262.04132449	Eh
Electronic Energy	-4311.20773913	Eh
One Electron Energy	-7320.64527632	Eh
Two Electron Energy	3009.43753719	Eh
Potential Energy	-4092.71136126	Eh
Kinetic Energy	2043.54494662	Eh
Virial Ratio	2.00275084
Dispersion correction	-0.017453352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.57666	18.31099	-0.26568
y	15.02376	-15.08327	-0.05951
z	-22.11966	21.23945	-0.88021
μ [Debye]			2.34190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16641464	Eh
Final Single Point Energy	-2049.18386799
CPCM Dielectric	-0.02247656	Eh
Nuclear Repulsion	2262.04132449	Eh
Dispersion correction	-0.017453352	Eh

Report data

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