dimethachlor_CONF12_octanol

Title:	dimethachlor_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368327
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_CONF12_octanol
Cl	-1.863530	2.719890	0.254717
O	2.788266	-1.632027	-0.371919
O	1.503455	2.458072	0.096716
N	0.567135	0.442699	-0.295523
C	-0.494061	-0.486496	-0.080135
C	1.550129	0.162490	-1.341230
C	-1.508703	-0.580888	-1.039253
C	-0.497259	-1.288929	1.068841
C	2.897134	-0.311968	-0.841229
C	0.609169	1.654305	0.305034
C	-2.537657	-1.494856	-0.829009
C	-1.551691	-2.179800	1.246224
C	-1.507091	0.247286	-2.289654
C	0.593735	-1.230788	2.096955
C	-2.563257	-2.286734	0.305395
C	-0.531243	2.026195	1.235691
C	3.988126	-2.108256	0.181803
H	1.699569	1.061479	-1.940174
H	1.131682	-0.592169	-2.007266
H	3.278945	0.357686	-0.060298
H	3.605851	-0.257342	-1.680189
H	-3.331878	-1.573567	-1.561760
H	-1.575736	-2.799058	2.134742
H	-1.009511	-0.280854	-3.106449
H	-2.526549	0.451083	-2.615727
H	-1.003414	1.203795	-2.167389
H	1.478786	-1.764996	1.751094
H	0.913316	-0.217741	2.340212
H	0.269870	-1.701160	3.024408
H	-3.375359	-2.985636	0.460673
H	-0.943820	1.201176	1.808211
H	-0.190362	2.799421	1.919497
H	4.305103	-1.522262	1.053050
H	4.809303	-2.098604	-0.545898
H	3.827571	-3.137918	0.501343

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	1.794021
O2	C9	1.405226
O2	C17	1.404659
O3	C10	1.220322
N4	C6	1.462292
N4	C10	1.352932
N4	C5	1.426861
C5	C7	1.399398
C5	C8	1.401447
C6	C9	1.513121
C6	H18	1.090526
C6	H19	1.090051
C7	C11	1.392224
C7	C13	1.499792
C8	C12	1.391741
C8	C14	1.500222
C9	H20	1.097301
C9	H21	1.099599
C10	C16	1.518211
C11	H22	1.083470
C11	C15	1.383690
C12	H23	1.083293
C12	C15	1.385590
C13	H24	1.092553
C13	H25	1.089565
C13	H26	1.087910
C14	H29	1.089177
C14	H27	1.090098
C14	H28	1.089757
C15	H30	1.082629
C16	H32	1.087046
C16	H31	1.085659
C17	H35	1.089994
C17	H34	1.097257
C17	H33	1.096784

Solvation input


CPCM Dielectric	-0.02429221Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1171.72413756	Eh
Nuclear Repulsion	1422.45677580	Eh
Electronic Energy	-2594.18091335	Eh
One Electron Energy	-4429.23984430	Eh
Two Electron Energy	1835.05893095	Eh
Potential Energy	-2339.54527499	Eh
Kinetic Energy	1167.82113744	Eh
Virial Ratio	2.00334212
Dispersion correction	-0.019436210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.02493	-12.86797	0.15696
y	-15.32411	13.69210	-1.63201
z	-0.99819	1.27570	0.27751
μ [Debye]			4.22665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72413756	Eh
Final Single Point Energy	-1171.74357377
CPCM Dielectric	-0.02429221	Eh
Nuclear Repulsion	1422.4567758	Eh
Dispersion correction	-0.019436210	Eh

Report data

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