Transfluthrin_CONF16_water

Title:	Transfluthrin_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443422
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_CONF16_water
Cl	-5.422210	1.013804	1.058085
Cl	-6.377788	0.135889	-1.517736
F	4.286613	2.539484	-1.046452
F	1.889179	-1.093668	0.773867
F	4.158814	-2.396336	1.139988
F	6.569500	1.216597	-0.639568
O	0.647364	0.730941	-0.752519
O	-0.311360	1.017175	1.255574
C	-1.856166	-1.586894	0.402515
C	-1.338745	-0.394423	-0.381122
C	-2.729023	-0.379243	0.227000
C	-1.357324	-1.888965	1.793352
C	-2.125600	-2.833663	-0.405014
C	-3.890440	-0.381635	-0.669418
C	-0.311363	0.516390	0.156863
C	-5.065618	0.173557	-0.401680
C	1.749021	1.565263	-0.417430
C	3.003966	0.767488	-0.176604
C	4.234688	1.317617	-0.510263
C	3.021587	-0.496086	0.394840
C	4.207245	-1.179378	0.598244
C	5.418598	0.637831	-0.297509
C	5.420441	-0.623785	0.257200
H	-1.286349	-0.549380	-1.452491
H	-2.824394	0.234774	1.115293
H	-1.238937	-1.003586	2.411640
H	-2.072719	-2.542560	2.294181
H	-0.402559	-2.415392	1.760503
H	-1.232077	-3.458768	-0.434466
H	-2.924567	-3.418221	0.054032
H	-2.410979	-2.623389	-1.434749
H	-3.789591	-0.872682	-1.629819
H	1.527699	2.187785	0.450327
H	1.889276	2.227852	-1.269189
H	6.346203	-1.158792	0.422845

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	1.721652
Cl2	C16	1.723018
F3	C19	1.335348
F4	C20	1.335333
F5	C21	1.332974
F6	C22	1.332873
O7	C17	1.421980
O7	C15	1.338718
O8	C15	1.207457
C9	C12	1.508150
C9	C13	1.509679
C9	C10	1.517827
C9	C11	1.500369
C10	C11	1.517536
C10	H24	1.083784
C10	C15	1.474626
C11	H25	1.084056
C11	C14	1.467127
C12	H28	1.090771
C12	H26	1.086366
C12	H27	1.090782
C13	H29	1.090874
C13	H31	1.089041
C13	H30	1.091228
C14	H32	1.083359
C14	C16	1.327014
C17	H33	1.090651
C17	C18	1.506429
C17	H34	1.088205
C18	C19	1.388757
C18	C20	1.386895
C19	C22	1.381672
C20	C21	1.383491
C21	C23	1.377258
C22	C23	1.378180
C23	H35	1.081992

Solvation input


CPCM Dielectric	-0.02381910Eh
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	-2049.15390144	Eh
Nuclear Repulsion	2200.50511327	Eh
Electronic Energy	-4249.65901471	Eh
One Electron Energy	-7197.35650955	Eh
Two Electron Energy	2947.69749484	Eh
Potential Energy	-4092.67936480	Eh
Kinetic Energy	2043.52546336	Eh
Virial Ratio	2.00275428
Dispersion correction	-0.016848772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.72241	8.75051	1.02810
y	-14.36514	13.40823	-0.95691
z	2.49073	-3.46375	-0.97302
μ [Debye]			4.34302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15390144	Eh
Final Single Point Energy	-2049.17075021
CPCM Dielectric	-0.0238191	Eh
Nuclear Repulsion	2200.50511327	Eh
Dispersion correction	-0.016848772	Eh

Report data

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