dimethachlor_CONF116_water

Title:	dimethachlor_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368308
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethachlor_CONF116_water
Cl	-0.879721	3.596106	0.921276
O	3.535076	-1.426542	-1.412224
O	1.440763	1.949275	0.409477
N	0.448693	-0.061947	0.154601
C	-0.743671	-0.841806	0.068769
C	1.725940	-0.761847	0.069976
C	-1.421633	-0.972352	-1.144204
C	-1.182201	-1.492535	1.231821
C	2.296720	-0.755180	-1.345833
C	0.427243	1.273042	0.350236
C	-2.550618	-1.792559	-1.178602
C	-2.308834	-2.299195	1.155424
C	-1.012554	-0.263412	-2.402070
C	-0.464232	-1.302915	2.533330
C	-2.987307	-2.453576	-0.046226
C	-0.963793	1.873729	0.494514
C	4.630939	-0.647982	-0.981905
H	1.561469	-1.792364	0.385524
H	2.424611	-0.317813	0.779961
H	2.387872	0.273402	-1.716877
H	1.615634	-1.286223	-2.013956
H	-3.088670	-1.907569	-2.111920
H	-2.661386	-2.806220	2.044994
H	-0.170876	0.411162	-2.268007
H	-0.739359	-0.980244	-3.177817
H	-1.845087	0.323276	-2.792558
H	-0.396357	-0.248364	2.806664
H	-0.984044	-1.820110	3.337810
H	0.555801	-1.688987	2.500331
H	-3.864059	-3.086359	-0.094081
H	-1.518587	1.788942	-0.439559
H	-1.534050	1.364516	1.270064
H	5.535383	-1.234817	-1.139721
H	4.579962	-0.386058	0.079405
H	4.718351	0.280328	-1.557123

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	C16	1.776451
O2	C17	1.411469
O2	C9	1.410199
O3	C10	1.219846
N4	C10	1.349418
N4	C6	1.458897
N4	C5	1.427333
C5	C7	1.395700
C5	C8	1.403013
C6	H18	1.090223
C6	C9	1.526548
C6	H19	1.090590
C7	C13	1.500723
C7	C11	1.395898
C8	C14	1.498453
C8	C12	1.387746
C9	H21	1.091913
C9	H20	1.097253
C10	C16	1.522045
C11	C15	1.381997
C11	H22	1.083425
C12	H23	1.082914
C12	C15	1.388568
C13	H25	1.090994
C13	H26	1.090777
C13	H24	1.086943
C14	H29	1.091150
C14	H27	1.091511
C14	H28	1.088523
C15	H30	1.082312
C16	H32	1.089022
C16	H31	1.089714
C17	H34	1.094341
C17	H33	1.089633
C17	H35	1.095571

Solvation input


CPCM Dielectric	-0.03555184Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1171.71642940	Eh
Nuclear Repulsion	1382.37376809	Eh
Electronic Energy	-2554.09019749	Eh
One Electron Energy	-4348.08681710	Eh
Two Electron Energy	1793.99661960	Eh
Potential Energy	-2339.52834494	Eh
Kinetic Energy	1167.81191555	Eh
Virial Ratio	2.00334344
Dispersion correction	-0.018238067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.02260	-8.44171	-1.41911
y	-16.90377	15.01706	-1.88671
z	-5.12142	4.94331	-0.17811
μ [Debye]			6.01782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.7164294	Eh
Final Single Point Energy	-1171.73466746
CPCM Dielectric	-0.03555184	Eh
Nuclear Repulsion	1382.37376809	Eh
Dispersion correction	-0.018238067	Eh

Report data

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