Transfluthrin_CONF35_gas

Title:	Transfluthrin_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443515
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_CONF35_gas
Cl	-3.441143	-1.049892	2.393657
Cl	-4.873768	1.372142	1.759421
F	4.381082	0.152852	-2.107388
F	1.450196	-0.203553	1.544933
F	2.656532	1.903671	2.713614
F	5.584599	2.245635	-0.935364
O	0.861378	-0.708667	-1.332199
O	-0.149882	-2.612231	-0.716122
C	-2.637232	-1.358423	-2.132332
C	-1.448482	-0.734617	-1.433104
C	-2.712151	-1.090467	-0.661467
C	-2.606406	-2.796416	-2.591105
C	-3.371038	-0.456813	-3.097982
C	-3.532378	-0.015030	-0.089526
C	-0.211589	-1.482507	-1.117000
C	-3.895370	0.079680	1.184274
C	2.142962	-1.205977	-0.957849
C	2.881064	-0.073054	-0.308840
C	3.944538	0.569513	-0.920672
C	2.464096	0.397172	0.928726
C	3.085323	1.473831	1.531522
C	4.571016	1.647015	-0.316684
C	4.144666	2.106787	0.911161
H	-1.292630	0.317976	-1.638928
H	-2.600694	-1.969304	-0.036529
H	-3.626919	-3.147119	-2.752599
H	-2.073136	-2.887394	-3.538795
H	-2.133357	-3.462081	-1.875045
H	-3.304731	0.599532	-2.838549
H	-2.954761	-0.564337	-4.100321
H	-4.428007	-0.723704	-3.147498
H	-3.876136	0.775701	-0.744507
H	2.662714	-1.556056	-1.849186
H	2.049186	-2.052199	-0.276573
H	4.631972	2.949703	1.381854

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	1.716060
Cl2	C16	1.720033
F3	C19	1.331342
F4	C20	1.329878
F5	C21	1.328896
F6	C22	1.329835
O7	C17	1.424750
O7	C15	1.340297
O8	C15	1.200328
C9	C10	1.513665
C9	C12	1.509717
C9	C11	1.496949
C9	C13	1.511242
C10	H24	1.083792
C10	C11	1.522797
C10	C15	1.479583
C11	H25	1.084124
C11	C14	1.468487
C12	H28	1.086106
C12	H27	1.091224
C12	H26	1.091109
C13	H29	1.089755
C13	H31	1.091268
C13	H30	1.090656
C14	H32	1.082786
C14	C16	1.327893
C17	H33	1.089577
C17	H34	1.090423
C17	C18	1.499841
C18	C20	1.388000
C18	C19	1.384994
C19	C22	1.385022
C20	C21	1.381478
C21	C23	1.381191
C22	C23	1.378683
C23	H35	1.081446

Total SCF energy

	Value	Units
Total Energy	-2049.15142497	Eh
Nuclear Repulsion	2217.77095684	Eh
Electronic Energy	-4266.92238181	Eh
One Electron Energy	-7231.84609491	Eh
Two Electron Energy	2964.92371310	Eh
Potential Energy	-4092.72828176	Eh
Kinetic Energy	2043.57685679	Eh
Virial Ratio	2.00272785
Dispersion correction	-0.016184602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.77600	17.93713	0.16112
y	-15.12931	15.49571	0.36640
z	-26.91640	26.02545	-0.89095
μ [Debye]			2.48264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15142497	Eh
Final Single Point Energy	-2049.16760957
Nuclear Repulsion	2217.77095684	Eh
Dispersion correction	-0.016184602	Eh

Report data

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