Transfluthrin_CONF29_water

Title:	Transfluthrin_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464916
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF29_water
Cl	-2.572590	1.830954	1.736830
Cl	-4.250548	2.920563	-0.341856
F	0.996270	0.699636	1.622228
F	3.884098	-2.102688	-0.821201
F	5.371617	0.008634	-1.478165
F	2.466532	2.818084	0.919475
O	0.189033	-1.740222	0.454187
O	0.715438	-1.950039	-1.703030
C	-2.719858	-2.091926	-0.598498
C	-1.505516	-1.365875	-1.139157
C	-2.410135	-0.706997	-0.109851
C	-2.568708	-3.231654	0.378292
C	-3.837511	-2.315106	-1.588586
C	-3.188332	0.469589	-0.511492
C	-0.103338	-1.720286	-0.842401
C	-3.315283	1.580779	0.203157
C	1.550840	-1.938424	0.829099
C	2.399134	-0.764704	0.428849
C	2.070047	0.514352	0.852417
C	3.520617	-0.900739	-0.372616
C	4.290086	0.194164	-0.719611
C	2.829764	1.608855	0.491170
C	3.952337	1.460969	-0.296915
H	-1.616410	-1.020463	-2.160953
H	-2.004114	-0.667762	0.893453
H	-1.858163	-3.027635	1.175581
H	-3.532080	-3.436685	0.847711
H	-2.253633	-4.141098	-0.135709
H	-4.799990	-2.359726	-1.076003
H	-3.896129	-1.538686	-2.350470
H	-3.692724	-3.265137	-2.105248
H	-3.693221	0.447655	-1.469571
H	1.936019	-2.870635	0.418982
H	1.532162	-2.039723	1.912848
H	4.553547	2.316716	-0.574821

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	1.722305
Cl2	C16	1.722435
F3	C19	1.334142
F4	C20	1.333427
F5	C21	1.333992
F6	C22	1.333273
O7	C17	1.426310
O7	C15	1.329293
O8	C15	1.209902
C9	C10	1.514625
C9	C13	1.509712
C9	C12	1.508624
C9	C11	1.500911
C10	C15	1.476406
C10	C11	1.520502
C10	H24	1.084285
C11	H25	1.083056
C11	C14	1.466718
C12	H28	1.091127
C12	H26	1.087275
C12	H27	1.091090
C13	H30	1.089372
C13	H31	1.091083
C13	H29	1.091374
C14	H32	1.083194
C14	C16	1.327246
C17	C18	1.502472
C17	H33	1.088842
C17	H34	1.088633
C18	C19	1.386972
C18	C20	1.385127
C19	C22	1.380437
C20	C21	1.382498
C21	C23	1.377513
C22	C23	1.379536
C23	H35	1.082122

Solvation input


CPCM Dielectric	-0.02708006Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.15409385	Eh
Nuclear Repulsion	2297.96024032	Eh
Electronic Energy	-4347.11433416	Eh
One Electron Energy	-7392.65834307	Eh
Two Electron Energy	3045.54400891	Eh
Potential Energy	-4092.70326464	Eh
Kinetic Energy	2043.54917079	Eh
Virial Ratio	2.00274274
Dispersion correction	-0.017884117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.82579	20.21874	-0.60705
y	-28.07287	27.15911	-0.91376
z	-6.36700	6.91305	0.54605
μ [Debye]			3.11475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15409385	Eh
Final Single Point Energy	-2049.17197797
CPCM Dielectric	-0.02708006	Eh
Nuclear Repulsion	2297.96024032	Eh
Dispersion correction	-0.017884117	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License