Methoxychlor_CONF14_octanol

Title:	Methoxychlor_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418216
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_CONF14_octanol
Cl	1.305741	-3.007278	0.473915
Cl	-1.539994	-2.848176	0.824896
Cl	-0.389873	-2.140694	-1.687867
O	-4.387603	2.682852	-0.783428
O	4.875753	2.157714	-0.212790
C	0.001348	-0.621753	0.609316
C	-1.174924	0.254266	0.232596
C	1.334740	0.050049	0.350449
C	-0.136605	-2.058406	0.064047
C	-2.238954	0.397265	1.112468
C	1.900149	0.758060	1.403785
C	-1.228603	0.957595	-0.971272
C	2.007774	0.069519	-0.871694
C	-3.335963	1.196235	0.814904
C	3.079504	1.477068	1.264384
C	-2.310713	1.754815	-1.285713
C	3.185865	0.774781	-1.028000
C	-3.379480	1.879669	-0.395878
C	3.732381	1.492164	0.036299
C	-5.530389	2.778104	0.043138
C	5.470463	2.892201	0.838038
H	-0.047356	-0.768297	1.692421
H	-2.219812	-0.116254	2.065814
H	1.407131	0.761295	2.368974
H	-0.411485	0.905670	-1.678454
H	1.629727	-0.467280	-1.729896
H	-4.134807	1.273676	1.539663
H	3.467214	2.011467	2.121012
H	-2.333646	2.294357	-2.224259
H	3.692606	0.772808	-1.985029
H	-6.009572	1.806354	0.191047
H	-6.229387	3.434878	-0.470450
H	-5.298791	3.212515	1.019248
H	5.752423	2.252981	1.679277
H	4.818456	3.691163	1.201900
H	6.372548	3.341722	0.428091

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	1.774461
Cl2	C9	1.781047
Cl3	C9	1.772038
O4	C18	1.345961
O4	C20	1.413593
O5	C21	1.413291
O5	C19	1.346218
C6	H22	1.094058
C6	C8	1.515343
C6	C7	1.514247
C6	C9	1.542829
C7	C10	1.388086
C7	C12	1.395296
C8	C13	1.395345
C8	C11	1.389418
C10	H23	1.083022
C10	C14	1.389362
C11	H24	1.083821
C11	C15	1.388266
C12	H25	1.081889
C12	C16	1.380360
C13	C17	1.381928
C13	H26	1.080548
C14	H27	1.081399
C14	C18	1.391032
C15	H28	1.081533
C15	C19	1.390924
C16	C18	1.396301
C16	H29	1.082820
C17	C19	1.395009
C17	H30	1.082910
C20	H33	1.093225
C20	H31	1.093523
C20	H32	1.087990
C21	H35	1.093549
C21	H36	1.088064
C21	H34	1.093520

Solvation input


CPCM Dielectric	-0.02110756Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.86333348	Eh
Nuclear Repulsion	2099.33367073	Eh
Electronic Energy	-4249.19700421	Eh
One Electron Energy	-7129.35568867	Eh
Two Electron Energy	2880.15868445	Eh
Potential Energy	-4294.38474744	Eh
Kinetic Energy	2144.52141396	Eh
Virial Ratio	2.00249096
Dispersion correction	-0.018773579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19403	-1.44687	-0.25284
y	34.07143	-32.72165	1.34978
z	6.25008	-4.83182	1.41826
μ [Debye]			5.01790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.86333348	Eh
Final Single Point Energy	-2149.88210706
CPCM Dielectric	-0.02110756	Eh
Nuclear Repulsion	2099.33367073	Eh
Dispersion correction	-0.018773579	Eh

Report data

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