dimethachlor_CONF33_water

Title:	dimethachlor_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368299
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_CONF33_water
Cl	-1.478299	2.401143	1.853927
O	2.157529	-1.580761	-1.478303
O	1.215654	2.944380	-0.040058
N	0.750713	0.743305	-0.149424
C	-0.211430	-0.310210	-0.136036
C	2.191126	0.455851	-0.214146
C	-0.845704	-0.653581	-1.338419
C	-0.488096	-0.977828	1.056630
C	2.540610	-1.011098	-0.249661
C	0.392687	2.036014	-0.042045
C	-1.771712	-1.687363	-1.323337
C	-1.423430	-2.013552	1.029822
C	-0.557119	0.087305	-2.608935
C	0.186283	-0.642862	2.353980
C	-2.057670	-2.366982	-0.146023
C	-1.081309	2.360635	0.105822
C	2.086803	-2.985755	-1.426451
H	2.679617	0.884679	0.663969
H	2.619710	0.950849	-1.089007
H	2.086304	-1.544366	0.593363
H	3.626997	-1.085481	-0.110279
H	-2.272295	-1.965127	-2.242655
H	-1.649729	-2.543048	1.947588
H	-1.092524	-0.361073	-3.443362
H	-0.865748	1.132581	-2.553686
H	0.503805	0.082161	-2.854095
H	-0.552234	-0.456079	3.133632
H	0.800044	-1.479732	2.691710
H	0.828080	0.232390	2.292671
H	-2.779842	-3.173171	-0.150295
H	-1.266843	3.352625	-0.297072
H	-1.755744	1.652287	-0.364246
H	1.784853	-3.344325	-2.409647
H	1.351103	-3.330172	-0.690445
H	3.052502	-3.439462	-1.176420

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	1.793074
O2	C9	1.407419
O2	C17	1.407728
O3	C10	1.225727
N4	C10	1.345663
N4	C6	1.470241
N4	C5	1.426812
C5	C8	1.394529
C5	C7	1.402117
C6	C9	1.508423
C6	H19	1.092744
C6	H18	1.092521
C7	C11	1.387957
C7	C13	1.498801
C8	C14	1.500035
C8	C12	1.395813
C9	H20	1.096110
C9	H21	1.097815
C10	C16	1.516545
C11	C15	1.389144
C11	H22	1.082997
C12	C15	1.381950
C12	H23	1.083454
C13	H25	1.091287
C13	H24	1.088104
C13	H26	1.088894
C14	H29	1.087073
C14	H28	1.091382
C14	H27	1.090024
C15	H30	1.082355
C16	H31	1.086642
C16	H32	1.085165
C17	H34	1.096167
C17	H33	1.089229
C17	H35	1.095874

Solvation input


CPCM Dielectric	-0.03221421Eh
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	-1171.71407852	Eh
Nuclear Repulsion	1445.52874421	Eh
Electronic Energy	-2617.24282273	Eh
One Electron Energy	-4475.16479735	Eh
Two Electron Energy	1857.92197462	Eh
Potential Energy	-2339.54358634	Eh
Kinetic Energy	1167.82950782	Eh
Virial Ratio	2.00332632
Dispersion correction	-0.021090440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.28631	-8.71780	-0.43149
y	-17.36251	14.85649	-2.50602
z	-8.06971	7.78242	-0.28729
μ [Debye]			6.50464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71407852	Eh
Final Single Point Energy	-1171.73516896
CPCM Dielectric	-0.03221421	Eh
Nuclear Repulsion	1445.52874421	Eh
Dispersion correction	-0.021090440	Eh

Report data

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