Methoxychlor_CONF17_gas

Title:	Methoxychlor_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460962
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H15Cl3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Methoxychlor_CONF17_gas
Cl	-1.531458	-2.846940	0.488931
Cl	-0.032789	-1.919197	-1.774798
Cl	1.338920	-2.947393	0.522221
O	-4.748513	2.491423	0.238720
O	4.921969	2.131837	0.172985
C	-0.018185	-0.605901	0.673627
C	-1.272467	0.215393	0.461960
C	1.283565	0.134463	0.453299
C	-0.059146	-1.992909	-0.004827
C	-1.651882	0.785497	-0.745337
C	1.655515	0.732350	-0.742545
C	-2.103232	0.439229	1.559758
C	2.172910	0.241153	1.522506
C	-2.804731	1.550253	-0.860695
C	2.861080	1.407159	-0.876749
C	-3.251004	1.198740	1.467732
C	3.373205	0.911780	1.412234
C	-3.615894	1.764743	0.248261
C	3.733570	1.501077	0.202371
C	-5.138985	3.105303	-0.962064
C	5.324712	2.743619	-1.024795
H	-0.024879	-0.876228	1.733793
H	-1.061407	0.643697	-1.637416
H	1.014180	0.686874	-1.609391
H	-1.844291	0.008063	2.519358
H	1.919248	-0.212240	2.473249
H	-3.049292	1.968730	-1.827275
H	3.098114	1.850941	-1.833904
H	-3.875716	1.358666	2.336679
H	4.042853	0.983541	2.259317
H	-4.391834	3.819285	-1.323091
H	-6.059260	3.645025	-0.750905
H	-5.338061	2.377158	-1.754902
H	5.429386	2.023760	-1.843076
H	6.296768	3.192351	-0.833468
H	4.633831	3.532240	-1.339793

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	1.772250
Cl2	C9	1.771701
Cl3	C9	1.772966
O4	C18	1.345727
O4	C20	1.403994
O5	C19	1.345739
O5	C21	1.403979
C6	H22	1.094109
C6	C8	1.513683
C6	C7	1.514117
C6	C9	1.544593
C7	C12	1.394788
C7	C10	1.387999
C8	C11	1.387753
C8	C13	1.394819
C10	H23	1.079154
C10	C14	1.388244
C11	H24	1.079259
C11	C15	1.388080
C12	H25	1.083414
C12	C16	1.379386
C13	C17	1.379351
C13	H26	1.083431
C14	C18	1.390602
C14	H27	1.081300
C15	C19	1.390884
C15	H28	1.081329
C16	H29	1.082086
C16	C18	1.393059
C17	H30	1.082187
C17	C19	1.393163
C20	H31	1.094690
C20	H33	1.094723
C20	H32	1.087563
C21	H34	1.094869
C21	H36	1.094744
C21	H35	1.087593

Total SCF energy

	Value	Units
Total Energy	-2149.84336985	Eh
Nuclear Repulsion	2100.03917778	Eh
Electronic Energy	-4249.88254763	Eh
One Electron Energy	-7129.88304554	Eh
Two Electron Energy	2880.00049791	Eh
Potential Energy	-4294.41009020	Eh
Kinetic Energy	2144.56672035	Eh
Virial Ratio	2.00246047
Dispersion correction	-0.018681131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00337	-0.97760	0.02577
y	34.01060	-32.79041	1.22018
z	-2.46465	1.79466	-0.66999
μ [Debye]			3.53885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.84336985	Eh
Final Single Point Energy	-2149.86205098
Nuclear Repulsion	2100.03917778	Eh
Dispersion correction	-0.018681131	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License