Transfluthrin_CONF64_gas

Title:	Transfluthrin_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443502
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_CONF64_gas
Cl	-1.290541	1.718104	0.206214
Cl	-3.744386	2.907892	-0.742618
F	1.257707	0.397776	1.760102
F	3.726950	-1.705473	-1.642083
F	5.039514	0.585186	-2.097512
F	2.562433	2.695342	1.283484
O	0.365271	-1.810340	-0.146191
O	-0.552068	-2.193279	1.868243
C	-3.259487	-2.168080	0.322495
C	-1.918646	-1.525971	0.020800
C	-2.980481	-0.784825	0.805256
C	-3.383845	-3.279827	1.335383
C	-4.163021	-2.348779	-0.874482
C	-3.624668	0.406566	0.209735
C	-0.663683	-1.887898	0.712846
C	-2.972941	1.526998	-0.073049
C	1.689041	-1.977412	0.347170
C	2.460211	-0.715986	0.079989
C	2.184805	0.433571	0.807919
C	3.429862	-0.635179	-0.907010
C	4.109753	0.547231	-1.147589
C	2.856045	1.616268	0.564540
C	3.826564	1.680995	-0.415791
H	-1.783032	-1.207499	-1.006163
H	-2.766433	-0.700884	1.868059
H	-3.084832	-4.234996	0.900478
H	-2.780795	-3.114289	2.223581
H	-4.425508	-3.372348	1.647724
H	-5.210362	-2.371667	-0.566569
H	-4.050344	-1.553270	-1.611761
H	-3.947772	-3.294032	-1.374651
H	-4.690369	0.381705	0.013777
H	2.134829	-2.820882	-0.177089
H	1.683261	-2.209402	1.412372
H	4.354555	2.605134	-0.607337

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	1.716094
Cl2	C16	1.717649
F3	C19	1.329453
F4	C20	1.331962
F5	C21	1.329756
F6	C22	1.329470
O7	C17	1.422563
O7	C15	1.342649
O8	C15	1.200274
C9	C13	1.510556
C9	C12	1.509102
C9	C10	1.516964
C9	C11	1.491408
C10	C11	1.513989
C10	H24	1.083729
C10	C15	1.478124
C11	H25	1.087388
C11	C14	1.479539
C12	H26	1.091283
C12	H27	1.086263
C12	H28	1.091411
C13	H30	1.090464
C13	H31	1.090873
C13	H29	1.091905
C14	C16	1.326681
C14	H32	1.083852
C17	H34	1.090187
C17	C18	1.502426
C17	H33	1.088584
C18	C20	1.385973
C18	C19	1.388241
C19	C22	1.381510
C20	C21	1.384999
C21	C23	1.378820
C22	C23	1.380994
C23	H35	1.081433

Total SCF energy

	Value	Units
Total Energy	-2049.14863504	Eh
Nuclear Repulsion	2320.38788965	Eh
Electronic Energy	-4369.53652469	Eh
One Electron Energy	-7437.30796174	Eh
Two Electron Energy	3067.77143705	Eh
Potential Energy	-4092.72931005	Eh
Kinetic Energy	2043.58067501	Eh
Virial Ratio	2.00272461
Dispersion correction	-0.018493948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.00638	27.66198	-0.34440
y	-28.71317	28.27719	-0.43598
z	3.68669	-4.08052	-0.39383
μ [Debye]			1.73102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14863504	Eh
Final Single Point Energy	-2049.16712898
Nuclear Repulsion	2320.38788965	Eh
Dispersion correction	-0.018493948	Eh

Report data

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