Transfluthrin_CONF78_water

Title:	Transfluthrin_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443380
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_CONF78_water
Cl	-4.305129	-1.155012	1.982387
Cl	-5.091143	1.618586	2.049558
F	3.093623	1.891289	-1.791847
F	2.772471	-2.197341	0.514991
F	4.217712	-1.179065	2.508979
F	4.558057	2.900158	0.209198
O	0.793304	-0.092660	-1.876444
O	-0.099866	-1.753378	-0.667124
C	-2.653785	-0.392359	-2.091778
C	-1.446425	0.113141	-1.328981
C	-2.680807	-0.345099	-0.587979
C	-2.626267	-1.751093	-2.745590
C	-3.416183	0.636242	-2.890033
C	-3.479666	0.642846	0.145936
C	-0.210278	-0.691706	-1.232341
C	-4.193021	0.393359	1.236914
C	2.086043	-0.705985	-1.856258
C	2.893193	-0.180590	-0.704448
C	3.363401	1.124158	-0.735283
C	3.193150	-0.937263	0.417018
C	3.945339	-0.411774	1.453258
C	4.116023	1.646002	0.296809
C	4.413607	0.882604	1.406306
H	-1.282143	1.182984	-1.399519
H	-2.588670	-1.314329	-0.111385
H	-3.646789	-2.088878	-2.933017
H	-2.112373	-1.704965	-3.707420
H	-2.139252	-2.510943	-2.137348
H	-3.353536	1.637570	-2.466164
H	-3.024406	0.688157	-3.907029
H	-4.470933	0.362950	-2.954841
H	-3.488833	1.662950	-0.219293
H	2.553423	-0.432754	-2.800277
H	2.013250	-1.790913	-1.833841
H	5.002091	1.289058	2.218845

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	1.722136
Cl2	C16	1.722845
F3	C19	1.333266
F4	C20	1.332053
F5	C21	1.333218
F6	C22	1.332658
O7	C17	1.430996
O7	C15	1.334504
O8	C15	1.207811
C9	C10	1.514961
C9	C11	1.504784
C9	C12	1.508107
C9	C13	1.508801
C10	H24	1.084679
C10	C11	1.510883
C10	C15	1.478235
C11	H25	1.083992
C11	C14	1.467257
C12	H28	1.088354
C12	H26	1.091189
C12	H27	1.091481
C13	H29	1.089150
C13	H31	1.091506
C13	H30	1.091084
C14	H32	1.083554
C14	C16	1.327159
C17	H33	1.088242
C17	H34	1.087598
C17	C18	1.501398
C18	C19	1.387232
C18	C20	1.385718
C19	C22	1.379846
C20	C21	1.384095
C21	C23	1.377278
C22	C23	1.379245
C23	H35	1.082468

Solvation input


CPCM Dielectric	-0.02657552Eh
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	-2049.15634835	Eh
Nuclear Repulsion	2206.75562775	Eh
Electronic Energy	-4255.91197610	Eh
One Electron Energy	-7210.10642956	Eh
Two Electron Energy	2954.19445346	Eh
Potential Energy	-4092.69215213	Eh
Kinetic Energy	2043.53580378	Eh
Virial Ratio	2.00275040
Dispersion correction	-0.016460399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.18483	16.74306	0.55823
y	-4.93833	5.85353	0.91520
z	-27.61427	25.96156	-1.65271
μ [Debye]			5.00718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15634835	Eh
Final Single Point Energy	-2049.17280875
CPCM Dielectric	-0.02657552	Eh
Nuclear Repulsion	2206.75562775	Eh
Dispersion correction	-0.016460399	Eh

Report data

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