Methoxychlor_CONF4_gas

Title:	Methoxychlor_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411400
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_CONF4_gas
Cl	-1.441346	-3.042081	0.627584
Cl	-0.398505	-1.925835	-1.787831
Cl	1.390147	-3.035340	0.187113
O	-4.616812	2.461490	0.047295
O	4.642528	2.483433	0.283570
C	0.005360	-0.748342	0.686493
C	-1.219710	0.116208	0.474061
C	1.287596	0.033907	0.479912
C	-0.093863	-2.099112	-0.050733
C	-2.285051	0.060935	1.370513
C	2.031584	0.090331	-0.688201
C	-1.313304	1.003371	-0.587870
C	1.718508	0.814300	1.553793
C	-3.405485	0.849426	1.207710
C	3.161267	0.894777	-0.792249
C	-2.433757	1.800058	-0.772106
C	2.833650	1.619045	1.468777
C	-3.492226	1.726912	0.128367
C	3.569852	1.669831	0.285303
C	-4.741603	3.386455	-1.001470
C	5.420522	2.561787	-0.882066
H	0.008877	-1.051057	1.738746
H	-2.238021	-0.609708	2.219274
H	1.756558	-0.496554	-1.552107
H	-0.491728	1.099993	-1.285066
H	1.158308	0.796963	2.481329
H	-4.222408	0.800257	1.915530
H	3.705752	0.894638	-1.726395
H	-2.456370	2.475453	-1.616322
H	3.149585	2.214583	2.315101
H	-3.957271	4.149593	-0.976146
H	-5.704039	3.876047	-0.870772
H	-4.728217	2.904127	-1.984057
H	4.849603	2.939163	-1.736473
H	5.858390	1.596281	-1.154300
H	6.227713	3.259404	-0.670961

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	1.779049
Cl2	C9	1.772101
Cl3	C9	1.770700
O4	C18	1.345686
O4	C20	1.403938
O5	C19	1.346323
O5	C21	1.403610
C6	C8	1.516152
C6	H22	1.094936
C6	C9	1.542053
C6	C7	1.514388
C7	C12	1.386909
C7	C10	1.393425
C8	C13	1.395679
C8	C11	1.386070
C10	H23	1.082760
C10	C14	1.379708
C11	C15	1.390735
C11	H24	1.080003
C12	H25	1.081853
C12	C16	1.387108
C13	H26	1.083719
C13	C17	1.377819
C14	H27	1.082030
C14	C18	1.393731
C15	C19	1.388801
C15	H28	1.081246
C16	C18	1.391603
C16	H29	1.081374
C17	H30	1.082010
C17	C19	1.394698
C20	H32	1.087688
C20	H31	1.094622
C20	H33	1.094667
C21	H35	1.094551
C21	H34	1.094702
C21	H36	1.087562

Total SCF energy

	Value	Units
Total Energy	-2149.84370460	Eh
Nuclear Repulsion	2106.17159582	Eh
Electronic Energy	-4256.01530042	Eh
One Electron Energy	-7142.15489055	Eh
Two Electron Energy	2886.13959013	Eh
Potential Energy	-4294.40956268	Eh
Kinetic Energy	2144.56585809	Eh
Virial Ratio	2.00246103
Dispersion correction	-0.018845432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.34214	-3.07172	0.27043
y	34.53813	-33.41379	1.12434
z	-1.48388	0.90569	-0.57819
μ [Debye]			3.28629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.8437046	Eh
Final Single Point Energy	-2149.86255003
Nuclear Repulsion	2106.17159582	Eh
Dispersion correction	-0.018845432	Eh

Report data

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