dimethachlor_CONF61_water

Title:	dimethachlor_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368292
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_CONF61_water
Cl	-1.127735	3.178039	-0.374712
O	2.493579	-0.622921	-1.874327
O	1.555776	2.221118	1.081266
N	0.710363	0.208785	0.511439
C	-0.415943	-0.649359	0.319979
C	2.041555	-0.398668	0.552886
C	-1.044820	-0.736160	-0.922792
C	-0.856987	-1.399108	1.421281
C	2.936114	-0.107914	-0.641615
C	0.587380	1.504821	0.861940
C	-2.123222	-1.614160	-1.050034
C	-1.931628	-2.260935	1.251654
C	-0.641567	0.071771	-2.120853
C	-0.211185	-1.247115	2.765847
C	-2.560161	-2.372690	0.018992
C	-0.810269	2.077037	1.003098
C	2.465368	-2.030800	-1.940981
H	1.908203	-1.473328	0.674341
H	2.566950	-0.054133	1.445710
H	3.929468	-0.506817	-0.392854
H	3.045678	0.968065	-0.779054
H	-2.624045	-1.693658	-2.007481
H	-2.285815	-2.840896	2.094883
H	-1.516670	0.551706	-2.558351
H	0.083066	0.848245	-1.897750
H	-0.214693	-0.572146	-2.891179
H	0.830142	-1.573131	2.763593
H	-0.220695	-0.208453	3.102513
H	-0.736246	-1.840775	3.512397
H	-3.399657	-3.045135	-0.101301
H	-1.607952	1.341999	1.028099
H	-0.847896	2.671636	1.913418
H	1.655853	-2.470110	-1.349164
H	3.410330	-2.473303	-1.605042
H	2.308499	-2.309532	-2.982553

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	1.792024
O2	C17	1.409738
O2	C9	1.407355
O3	C10	1.224327
N4	C6	1.463827
N4	C10	1.348216
N4	C5	1.428857
C5	C7	1.395529
C5	C8	1.403392
C6	H19	1.091732
C6	C9	1.520397
C6	H18	1.089692
C7	C13	1.500239
C7	C11	1.396433
C8	C12	1.387938
C8	C14	1.499340
C9	H20	1.098980
C9	H21	1.090241
C10	C16	1.516832
C11	C15	1.381702
C11	H22	1.083443
C12	H23	1.082977
C12	C15	1.388164
C13	H26	1.090987
C13	H24	1.089746
C13	H25	1.085256
C14	H27	1.091171
C14	H29	1.088787
C14	H28	1.091903
C15	H30	1.082315
C16	H32	1.087955
C16	H31	1.084990
C17	H33	1.094785
C17	H35	1.089574
C17	H34	1.096183

Solvation input


CPCM Dielectric	-0.03407816Eh
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	-1171.71451931	Eh
Nuclear Repulsion	1425.89693304	Eh
Electronic Energy	-2597.61145236	Eh
One Electron Energy	-4435.77219494	Eh
Two Electron Energy	1838.16074258	Eh
Potential Energy	-2339.53087288	Eh
Kinetic Energy	1167.81635357	Eh
Virial Ratio	2.00333800
Dispersion correction	-0.020378719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84741	-7.65314	-0.80573
y	-19.00648	16.22842	-2.77806
z	0.50201	0.39680	0.89881
μ [Debye]			7.69903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71451931	Eh
Final Single Point Energy	-1171.73489803
CPCM Dielectric	-0.03407816	Eh
Nuclear Repulsion	1425.89693304	Eh
Dispersion correction	-0.020378719	Eh

Report data

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