Transfluthrin_CONF6_water

Title:	Transfluthrin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407426
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_CONF6_water
Cl	-2.708455	0.638281	2.425453
Cl	-4.840045	1.584908	0.730465
F	3.984889	-1.400132	-0.060073
F	1.199247	1.983174	-1.775602
F	1.882334	3.570812	0.266488
F	4.685584	0.197603	1.952563
O	0.746285	-0.871269	-2.125228
O	0.881524	-1.959272	-0.179251
C	-2.111628	-2.676574	-0.636842
C	-1.252718	-1.571570	-1.205329
C	-2.087766	-1.344718	0.052004
C	-1.501473	-3.849667	0.091236
C	-3.300031	-3.072365	-1.480638
C	-3.194930	-0.386794	-0.025058
C	0.214078	-1.516415	-1.083967
C	-3.526035	0.486477	0.918018
C	2.156152	-0.645854	-2.115823
C	2.572764	0.245507	-0.980548
C	3.461177	-0.175861	-0.005040
C	2.056827	1.527102	-0.861124
C	2.411609	2.349516	0.190679
C	3.824667	0.651790	1.040569
C	3.301393	1.921907	1.153660
H	-1.641089	-1.109527	-2.105427
H	-1.513264	-1.327331	0.971152
H	-0.758268	-3.560969	0.829398
H	-1.035397	-4.543937	-0.609880
H	-2.289271	-4.392803	0.615611
H	-3.683322	-2.257816	-2.093531
H	-3.018965	-3.881527	-2.156586
H	-4.114019	-3.434658	-0.850650
H	-3.788240	-0.370136	-0.931402
H	2.369698	-0.169470	-3.071064
H	2.695142	-1.591909	-2.095959
H	3.580369	2.567798	1.976181

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	1.721581
Cl2	C16	1.722890
F3	C19	1.332720
F4	C20	1.334060
F5	C21	1.333208
F6	C22	1.333865
O7	C15	1.335546
O7	C17	1.427804
O8	C15	1.208353
C9	C10	1.510608
C9	C12	1.509481
C9	C13	1.510279
C9	C11	1.499639
C10	C11	1.526320
C10	H24	1.083740
C10	C15	1.472841
C11	C14	1.466073
C11	H25	1.084061
C12	H26	1.086547
C12	H27	1.091238
C12	H28	1.091142
C13	H30	1.091168
C13	H29	1.089055
C13	H31	1.091200
C14	H32	1.083399
C14	C16	1.327262
C17	H33	1.088590
C17	H34	1.089002
C17	C18	1.502311
C18	C20	1.386701
C18	C19	1.385079
C19	C22	1.382183
C20	C21	1.381494
C21	C23	1.379093
C22	C23	1.378333
C23	H35	1.082379

Solvation input


CPCM Dielectric	-0.02536589Eh
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	-2049.15556848	Eh
Nuclear Repulsion	2281.09676759	Eh
Electronic Energy	-4330.25233607	Eh
One Electron Energy	-7359.14625127	Eh
Two Electron Energy	3028.89391519	Eh
Potential Energy	-4092.70188725	Eh
Kinetic Energy	2043.54631877	Eh
Virial Ratio	2.00274486
Dispersion correction	-0.017123346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.17588	12.93586	-0.24002
y	-29.57778	29.08914	-0.48864
z	-13.73373	12.25579	-1.47795
μ [Debye]			4.00339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15556848	Eh
Final Single Point Energy	-2049.17269183
CPCM Dielectric	-0.02536589	Eh
Nuclear Repulsion	2281.09676759	Eh
Dispersion correction	-0.017123346	Eh

Report data

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