Transfluthrin_CONF1_water

Title:	Transfluthrin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443428
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_CONF1_water
Cl	-4.470682	1.586844	1.549726
Cl	-6.380928	0.406415	-0.259693
F	3.282061	2.537244	-0.540487
F	2.501394	-2.069344	-1.114351
F	4.037415	-2.588267	1.008497
F	4.860729	2.004878	1.543753
O	0.694936	-0.100706	-1.974915
O	0.191527	1.162371	-0.202913
C	-1.557700	-1.540335	0.150420
C	-1.335746	-0.529464	-0.954336
C	-2.376183	-0.274916	0.108651
C	-0.539162	-1.677472	1.255819
C	-2.172766	-2.856350	-0.254587
C	-3.791555	-0.278659	-0.278832
C	-0.102807	0.284104	-0.977959
C	-4.741577	0.469569	0.267577
C	1.969580	0.530098	-2.082081
C	2.845962	0.248459	-0.893205
C	3.463581	1.265100	-0.182990
C	3.068703	-1.051450	-0.465322
C	3.865051	-1.321336	0.630831
C	4.277212	0.992544	0.901254
C	4.483465	-0.302665	1.324549
H	-1.690143	-0.837116	-1.932381
H	-2.097454	0.462012	0.852916
H	0.314837	-2.268907	0.919717
H	-0.166230	-0.720758	1.617161
H	-0.984355	-2.195243	2.106780
H	-2.749640	-3.277992	0.570545
H	-2.830948	-2.773147	-1.118120
H	-1.389517	-3.571899	-0.510049
H	-4.094259	-0.936146	-1.085089
H	1.850820	1.601201	-2.239896
H	2.413797	0.114049	-2.984921
H	5.116277	-0.514593	2.176530

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	1.722090
Cl2	C16	1.723216
F3	C19	1.333831
F4	C20	1.333861
F5	C21	1.333212
F6	C22	1.333461
O7	C15	1.333564
O7	C17	1.426224
O8	C15	1.207759
C9	C12	1.509349
C9	C13	1.508056
C9	C11	1.507629
C9	C10	1.513806
C10	C15	1.477359
C10	H24	1.084813
C10	C11	1.509054
C11	C14	1.467459
C11	H25	1.083828
C12	H28	1.091063
C12	H27	1.088553
C12	H26	1.091822
C13	H31	1.091215
C13	H30	1.088952
C13	H29	1.091517
C14	C16	1.327008
C14	H32	1.083499
C17	H34	1.088828
C17	C18	1.503593
C17	H33	1.089161
C18	C19	1.385430
C18	C20	1.386528
C19	C22	1.382703
C20	C21	1.381506
C21	C23	1.378902
C22	C23	1.378146
C23	H35	1.082237

Solvation input


CPCM Dielectric	-0.02602894Eh
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	-2049.15626827	Eh
Nuclear Repulsion	2252.97633303	Eh
Electronic Energy	-4302.13260130	Eh
One Electron Energy	-7302.57648641	Eh
Two Electron Energy	3000.44388511	Eh
Potential Energy	-4092.69501153	Eh
Kinetic Energy	2043.53874326	Eh
Virial Ratio	2.00274892
Dispersion correction	-0.018213921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.81472	5.61349	0.79877
y	-16.52040	14.97442	-1.54597
z	-4.23862	3.24699	-0.99163
μ [Debye]			5.09082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15626827	Eh
Final Single Point Energy	-2049.1744822
CPCM Dielectric	-0.02602894	Eh
Nuclear Repulsion	2252.97633303	Eh
Dispersion correction	-0.018213921	Eh

Report data

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