Methoxychlor_CONF10_water

Title:	Methoxychlor_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411397
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_CONF10_water
Cl	1.074186	-3.074833	0.915083
Cl	-1.678336	-2.845077	0.135700
Cl	0.425033	-2.069859	-1.678099
O	-4.507339	2.713262	-0.686651
O	4.850815	2.012771	0.350407
C	-0.141294	-0.659265	0.649339
C	-1.331160	0.186771	0.242616
C	1.177381	0.073805	0.521821
C	-0.088528	-2.067297	0.019590
C	-1.787988	0.365618	-1.063823
C	1.496583	0.851092	-0.583982
C	-1.986157	0.884148	1.250417
C	2.114727	-0.006377	1.551630
C	-2.847919	1.208147	-1.342358
C	2.711435	1.516762	-0.680054
C	-3.048274	1.739777	0.989489
C	3.329870	0.646419	1.473589
C	-3.487155	1.908219	-0.319308
C	3.642593	1.410766	0.349502
C	-5.180009	3.447775	0.319761
C	5.200598	2.823735	-0.756203
H	-0.282712	-0.873461	1.713001
H	-1.329212	-0.149867	-1.895090
H	0.792101	0.970444	-1.396355
H	-1.661719	0.766654	2.277495
H	1.889462	-0.581969	2.440381
H	-3.186029	1.326908	-2.363947
H	2.907544	2.113528	-1.559830
H	-3.514904	2.257566	1.816097
H	4.040460	0.572411	2.286938
H	-5.648301	2.794097	1.059716
H	-5.958009	4.017701	-0.182936
H	-4.511656	4.143755	0.832635
H	6.201424	3.199647	-0.558132
H	4.523126	3.673535	-0.869041
H	5.218521	2.256651	-1.689811

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	1.780152
Cl2	C9	1.773672
Cl3	C9	1.773668
O4	C18	1.350485
O4	C20	1.415931
O5	C19	1.349893
O5	C21	1.415838
C6	C9	1.543348
C6	C7	1.515580
C6	H22	1.094192
C6	C8	1.514119
C7	C12	1.389611
C7	C10	1.395515
C8	C11	1.388836
C8	C13	1.394831
C10	C14	1.382350
C10	H23	1.080373
C11	H24	1.081892
C11	C15	1.388601
C12	H25	1.083492
C12	C16	1.388624
C13	C17	1.381595
C13	H26	1.082557
C14	H27	1.082620
C14	C18	1.394760
C15	C19	1.392220
C15	H28	1.081015
C16	H29	1.081263
C16	C18	1.390661
C17	H30	1.082567
C17	C19	1.394845
C20	H33	1.092760
C20	H32	1.087568
C20	H31	1.092761
C21	H36	1.092488
C21	H35	1.092639
C21	H34	1.087288

Solvation input


CPCM Dielectric	-0.02460422Eh
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	-2149.85203629	Eh
Nuclear Repulsion	2100.96680958	Eh
Electronic Energy	-4250.81884587	Eh
One Electron Energy	-7132.66397370	Eh
Two Electron Energy	2881.84512783	Eh
Potential Energy	-4294.36181737	Eh
Kinetic Energy	2144.50978109	Eh
Virial Ratio	2.00249113
Dispersion correction	-0.018765943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12319	-0.08623	-0.20942
y	35.90129	-34.14426	1.75703
z	2.46092	-2.09079	0.37013
μ [Debye]			4.59497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.85203629	Eh
Final Single Point Energy	-2149.87080223
CPCM Dielectric	-0.02460422	Eh
Nuclear Repulsion	2100.96680958	Eh
Dispersion correction	-0.018765943	Eh

Report data

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