Methoxychlor_CONF12_water

Title:	Methoxychlor_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418213
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_CONF12_water
Cl	-1.579439	-2.877237	0.303501
Cl	0.360156	-2.122896	-1.686389
Cl	1.224281	-2.966397	0.894305
O	-4.684995	2.518818	-0.562303
O	4.654170	2.325328	-0.368529
C	-0.098731	-0.613415	0.602393
C	-1.349952	0.164488	0.249062
C	1.172710	0.167406	0.338375
C	-0.035802	-2.046483	0.039959
C	-1.966232	0.875433	1.271844
C	2.172033	0.203284	1.302151
C	-1.901113	0.266241	-1.028678
C	1.380085	0.884402	-0.840481
C	-3.079692	1.674454	1.049701
C	3.351866	0.911084	1.109956
C	-3.012668	1.051819	-1.267669
C	2.546587	1.592549	-1.050363
C	-3.610680	1.769236	-0.232439
C	3.547986	1.607938	-0.077507
C	-5.296712	3.292299	0.452859
C	5.689747	2.382039	0.595013
H	-0.149472	-0.776345	1.682745
H	-1.568792	0.813736	2.278136
H	2.033685	-0.322520	2.238591
H	-1.476543	-0.265417	-1.867781
H	0.620426	0.913806	-1.610139
H	-3.513281	2.206502	1.885359
H	4.094548	0.909505	1.896152
H	-3.423751	1.114381	-2.267500
H	2.688220	2.144322	-1.971422
H	-5.699371	2.669818	1.255767
H	-6.118324	3.826172	-0.018447
H	-4.605453	4.021834	0.882097
H	6.473299	3.003974	0.169129
H	6.104422	1.394046	0.808170
H	5.352464	2.835066	1.530347

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	1.772688
Cl2	C9	1.772822
Cl3	C9	1.778752
O4	C18	1.350865
O4	C20	1.415282
O5	C19	1.350180
O5	C21	1.415644
C6	C9	1.540771
C6	H22	1.093746
C6	C7	1.515101
C6	C8	1.515239
C7	C12	1.395260
C7	C10	1.389722
C8	C13	1.395274
C8	C11	1.388812
C10	H23	1.083692
C10	C14	1.388371
C11	C15	1.389218
C11	H24	1.082834
C12	H25	1.080284
C12	C16	1.381957
C13	H26	1.081813
C13	C17	1.380670
C14	H27	1.081387
C14	C18	1.390976
C15	H28	1.081519
C15	C19	1.390733
C16	H29	1.082851
C16	C18	1.394276
C17	C19	1.396240
C17	H30	1.082988
C20	H33	1.092843
C20	H32	1.087288
C20	H31	1.092830
C21	H34	1.087260
C21	H35	1.092484
C21	H36	1.092631

Solvation input


CPCM Dielectric	-0.02501562Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.85212625	Eh
Nuclear Repulsion	2099.58746233	Eh
Electronic Energy	-4249.43958859	Eh
One Electron Energy	-7129.96007691	Eh
Two Electron Energy	2880.52048832	Eh
Potential Energy	-4294.37364544	Eh
Kinetic Energy	2144.52151918	Eh
Virial Ratio	2.00248569
Dispersion correction	-0.018756635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91181	-0.67279	0.23902
y	34.02790	-32.68655	1.34135
z	6.96347	-5.35893	1.60454
μ [Debye]			5.35041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.85212625	Eh
Final Single Point Energy	-2149.87088289
CPCM Dielectric	-0.02501562	Eh
Nuclear Repulsion	2099.58746233	Eh
Dispersion correction	-0.018756635	Eh

Report data

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