Methoxychlor_CONF17_water

Title:	Methoxychlor_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460968
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_water
Cl	-1.531797	-2.867134	0.470502
Cl	-0.073559	-1.920319	-1.808435
Cl	1.337597	-2.965965	0.455306
O	-4.729611	2.512604	0.267993
O	4.899531	2.167034	0.199268
C	-0.017983	-0.624488	0.654616
C	-1.267207	0.208303	0.453499
C	1.282764	0.119743	0.437269
C	-0.068254	-1.999511	-0.039175
C	-1.649504	0.788128	-0.750593
C	1.679751	0.685167	-0.768701
C	-2.080706	0.438582	1.563861
C	2.134567	0.275931	1.531634
C	-2.800556	1.559531	-0.853810
C	2.881044	1.373051	-0.889443
C	-3.222912	1.210266	1.483487
C	3.327630	0.964179	1.433969
C	-3.597927	1.776200	0.265891
C	3.716506	1.516434	0.214384
C	-5.147748	3.104290	-0.948496
C	5.333734	2.743858	-1.018704
H	-0.021819	-0.903036	1.712184
H	-1.063473	0.660136	-1.648477
H	1.065895	0.610938	-1.654045
H	-1.812773	0.008358	2.521079
H	1.856752	-0.146248	2.489692
H	-3.051610	1.983826	-1.816177
H	3.141007	1.789757	-1.852750
H	-3.830679	1.375104	2.364037
H	3.964784	1.073658	2.302295
H	-4.410123	3.812776	-1.333048
H	-6.066485	3.643035	-0.729064
H	-5.356162	2.355449	-1.716523
H	5.471745	1.992781	-1.800371
H	6.293107	3.212484	-0.812700
H	4.641267	3.508630	-1.378511

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	1.776091
Cl2	C9	1.771039
Cl3	C9	1.776221
O4	C18	1.350187
O4	C20	1.415901
O5	C19	1.350206
O5	C21	1.415879
C6	H22	1.093642
C6	C8	1.514286
C6	C7	1.514777
C6	C9	1.540961
C7	C12	1.395605
C7	C10	1.390031
C8	C11	1.389844
C8	C13	1.395564
C10	H23	1.079819
C10	C14	1.389474
C11	H24	1.079890
C11	C15	1.389557
C12	H25	1.083119
C12	C16	1.380794
C13	C17	1.380805
C13	H26	1.083186
C14	C18	1.391573
C14	H27	1.081298
C15	C19	1.391758
C15	H28	1.081289
C16	H29	1.082553
C16	C18	1.394079
C17	H30	1.082562
C17	C19	1.394130
C20	H31	1.092668
C20	H33	1.092733
C20	H32	1.087416
C21	H34	1.092779
C21	H36	1.092633
C21	H35	1.087403

Solvation input


CPCM Dielectric	-0.02561145Eh
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	-2149.85212209	Eh
Nuclear Repulsion	2097.71337113	Eh
Electronic Energy	-4247.56549322	Eh
One Electron Energy	-7126.11529395	Eh
Two Electron Energy	2878.54980073	Eh
Potential Energy	-4294.37084284	Eh
Kinetic Energy	2144.51872074	Eh
Virial Ratio	2.00248699
Dispersion correction	-0.018675399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12970	-1.09091	0.03880
y	34.05519	-32.52667	1.52853
z	-2.13053	1.11018	-1.02034
μ [Debye]			4.67234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.85212209	Eh
Final Single Point Energy	-2149.87079749
CPCM Dielectric	-0.02561145	Eh
Nuclear Repulsion	2097.71337113	Eh
Dispersion correction	-0.018675399	Eh

Report data

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