dimethachlor_CONF133_water

Title:	dimethachlor_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368304
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_CONF133_water
Cl	-1.095604	3.674726	0.736487
O	3.663429	-1.325430	-0.892122
O	1.337401	2.139839	0.476266
N	0.476855	0.060981	0.286200
C	-0.659411	-0.788740	0.137636
C	1.789342	-0.569966	0.323759
C	-1.242146	-0.976497	-1.117651
C	-1.140786	-1.447773	1.278385
C	2.401925	-0.721725	-1.058031
C	0.369699	1.402231	0.399120
C	-2.311114	-1.867620	-1.218003
C	-2.204431	-2.328148	1.135311
C	-0.795799	-0.249856	-2.352692
C	-0.538786	-1.195203	2.627381
C	-2.782674	-2.543247	-0.108329
C	-1.058163	1.925813	0.428899
C	4.299279	-1.592317	-2.120399
H	1.676944	-1.554252	0.779424
H	2.449395	0.010409	0.968126
H	2.496037	0.257486	-1.546146
H	1.755709	-1.342848	-1.692033
H	-2.773099	-2.028083	-2.184754
H	-2.586981	-2.844961	2.006597
H	-0.501054	-0.955177	-3.130718
H	-1.616356	0.343758	-2.758917
H	0.041531	0.422984	-2.186470
H	-0.487144	-0.129986	2.855170
H	-1.130544	-1.671699	3.406408
H	0.476259	-1.586777	2.704305
H	-3.609974	-3.233930	-0.207066
H	-1.560021	1.747692	-0.521796
H	-1.637470	1.434528	1.209753
H	3.724246	-2.294106	-2.734983
H	5.270434	-2.038122	-1.906796
H	4.459535	-0.680572	-2.706324

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	1.776150
O2	C9	1.408324
O2	C17	1.408616
O3	C10	1.219206
N4	C10	1.350254
N4	C6	1.456752
N4	C5	1.426603
C5	C7	1.396631
C5	C8	1.402624
C6	H19	1.089823
C6	C9	1.519089
C6	H18	1.090451
C7	C13	1.500853
C7	C11	1.395300
C8	C14	1.498661
C8	C12	1.388118
C9	H21	1.097883
C9	H20	1.098166
C10	C16	1.521123
C11	H22	1.083414
C11	C15	1.382106
C12	H23	1.082857
C12	C15	1.388263
C13	H24	1.090723
C13	H25	1.091197
C13	H26	1.086952
C14	H28	1.088168
C14	H29	1.090671
C14	H27	1.090524
C15	H30	1.082228
C16	H32	1.089353
C16	H31	1.089683
C17	H35	1.095568
C17	H34	1.089729
C17	H33	1.095849

Solvation input


CPCM Dielectric	-0.03619388Eh
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	-1171.71771289	Eh
Nuclear Repulsion	1378.48075923	Eh
Electronic Energy	-2550.19847212	Eh
One Electron Energy	-4340.38453993	Eh
Two Electron Energy	1790.18606782	Eh
Potential Energy	-2339.54042222	Eh
Kinetic Energy	1167.82270933	Eh
Virial Ratio	2.00333527
Dispersion correction	-0.017849935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.11927	-8.60264	-1.48337
y	-19.84213	17.31531	-2.52682
z	-7.92324	6.90946	-1.01378
μ [Debye]			7.88079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71771289	Eh
Final Single Point Energy	-1171.73556282
CPCM Dielectric	-0.03619388	Eh
Nuclear Repulsion	1378.48075923	Eh
Dispersion correction	-0.017849935	Eh

Report data

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