Methoxychlor_CONF1_gas

Title:	Methoxychlor_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411403
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Methoxychlor_CONF1_gas
Cl	-1.498473	-2.942975	0.600915
Cl	-0.324996	-1.955289	-1.809504
Cl	1.348379	-3.020459	0.286246
O	-4.423730	2.652402	-0.560248
O	4.719471	2.431194	0.326340
C	-0.004023	-0.683108	0.630331
C	-1.195344	0.197625	0.319655
C	1.303385	0.063764	0.454086
C	-0.100415	-2.061186	-0.054829
C	-2.294117	0.217813	1.163642
C	1.693197	0.887022	1.511401
C	-1.218838	1.030598	-0.798843
C	2.108995	0.049512	-0.673807
C	-3.397243	1.023237	0.910617
C	2.829042	1.664538	1.450024
C	-2.307037	1.831087	-1.071062
C	3.260234	0.825546	-0.753407
C	-3.411715	1.834248	-0.218243
C	3.628781	1.642625	0.307593
C	-5.552484	2.708501	0.272360
C	5.557567	2.441757	-0.799339
H	-0.058012	-0.940128	1.693242
H	-2.303064	-0.405137	2.049450
H	1.083145	0.926486	2.406334
H	-0.364747	1.071038	-1.461532
H	1.867602	-0.571792	-1.523748
H	-4.225834	1.003572	1.604866
H	3.110882	2.294326	2.283563
H	-2.312044	2.472952	-1.942223
H	3.853669	0.770418	-1.655599
H	-6.241602	3.414446	-0.185539
H	-5.307170	3.063816	1.278416
H	-6.054092	1.738981	0.357181
H	6.366873	3.133828	-0.577904
H	5.038700	2.789464	-1.698426
H	5.988952	1.456794	-1.004395

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	C9	1.778235
Cl2	C9	1.772156
Cl3	C9	1.770746
O4	C18	1.345555
O4	C20	1.403734
O5	C19	1.346030
O5	C21	1.403449
C6	H22	1.094876
C6	C8	1.515980
C6	C9	1.542023
C6	C7	1.513756
C7	C12	1.394788
C7	C10	1.385649
C8	C11	1.395572
C8	C13	1.386129
C10	H23	1.082960
C10	C14	1.389106
C11	H24	1.083802
C11	C15	1.377840
C12	H25	1.081787
C12	C16	1.378065
C13	C17	1.390653
C13	H26	1.080134
C14	H27	1.081171
C14	C18	1.390062
C15	C19	1.394708
C15	H28	1.082060
C16	H29	1.082099
C16	C18	1.395573
C17	H30	1.081275
C17	C19	1.388944
C20	H31	1.087618
C20	H32	1.094795
C20	H33	1.094885
C21	H36	1.094666
C21	H35	1.094751
C21	H34	1.087645

Total SCF energy

	Value	Units
Total Energy	-2149.84394274	Eh
Nuclear Repulsion	2104.63233428	Eh
Electronic Energy	-4254.47627702	Eh
One Electron Energy	-7139.11092919	Eh
Two Electron Energy	2884.63465217	Eh
Potential Energy	-4294.41095333	Eh
Kinetic Energy	2144.56701059	Eh
Virial Ratio	2.00246060
Dispersion correction	-0.018842637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.08283	-1.17070	-0.08787
y	31.92168	-31.14571	0.77597
z	2.84451	-2.71767	0.12684
μ [Debye]			2.01097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.84394274	Eh
Final Single Point Energy	-2149.86278537
Nuclear Repulsion	2104.63233428	Eh
Dispersion correction	-0.018842637	Eh

Report data

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