dimethachlor_CONF26_octanol

Title:	dimethachlor_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368322
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_CONF26_octanol
Cl	-1.601253	2.744855	0.411496
O	3.300137	-0.686270	-0.088335
O	1.785662	2.185172	0.116913
N	0.550816	0.366773	-0.423008
C	-0.566120	-0.483593	-0.174836
C	1.467528	-0.041975	-1.482424
C	-1.627822	-0.483873	-1.090081
C	-0.564215	-1.334768	0.937690
C	2.414864	-1.148651	-1.075846
C	0.793537	1.496302	0.281679
C	-2.694123	-1.348181	-0.867514
C	-1.654178	-2.181419	1.124690
C	-1.641991	0.399752	-2.301660
C	0.534612	-1.338724	1.959765
C	-2.709670	-2.192605	0.230520
C	-0.260923	1.931887	1.284433
C	4.114041	-1.710045	0.426150
H	2.022750	0.828493	-1.829001
H	0.882578	-0.400656	-2.330311
H	2.960190	-1.476344	-1.972207
H	1.845681	-2.019135	-0.719162
H	-3.524033	-1.353121	-1.563968
H	-1.667117	-2.841856	1.983681
H	-1.064369	1.311762	-2.167997
H	-1.235898	-0.121067	-3.172119
H	-2.662782	0.687099	-2.552568
H	1.464171	-0.906911	1.598507
H	0.239733	-0.772969	2.847602
H	0.744722	-2.354867	2.293812
H	-3.547678	-2.859206	0.389845
H	-0.696082	1.125335	1.866389
H	0.177694	2.660659	1.960745
H	4.765583	-2.145039	-0.341484
H	3.524632	-2.523263	0.867361
H	4.743426	-1.281292	1.205981

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	1.794274
O2	C9	1.404522
O2	C17	1.405436
O3	C10	1.219017
N4	C6	1.459383
N4	C10	1.353268
N4	C5	1.425573
C5	C7	1.401743
C5	C8	1.400791
C6	C9	1.512443
C6	H18	1.089083
C6	H19	1.090748
C7	C11	1.390526
C7	C13	1.499639
C8	C12	1.392769
C8	C14	1.500691
C9	H20	1.099193
C9	H21	1.099516
C10	C16	1.518926
C11	H22	1.083431
C11	C15	1.385270
C12	H23	1.083610
C12	C15	1.383376
C13	H25	1.092640
C13	H26	1.089742
C13	H24	1.087785
C14	H28	1.093292
C14	H29	1.090083
C14	H27	1.086761
C15	H30	1.082589
C16	H32	1.086688
C16	H31	1.085616
C17	H34	1.096993
C17	H33	1.096808
C17	H35	1.089996

Solvation input


CPCM Dielectric	-0.02903394Eh
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	-1171.72421200	Eh
Nuclear Repulsion	1428.06354018	Eh
Electronic Energy	-2599.78775217	Eh
One Electron Energy	-4440.39919806	Eh
Two Electron Energy	1840.61144588	Eh
Potential Energy	-2339.54990799	Eh
Kinetic Energy	1167.82569599	Eh
Virial Ratio	2.00333827
Dispersion correction	-0.019646570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.87838	-10.53905	-0.66067
y	-17.85220	15.29982	-2.55238
z	-1.99639	1.97569	-0.02069
μ [Debye]			6.70165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.724212	Eh
Final Single Point Energy	-1171.74385857
CPCM Dielectric	-0.02903394	Eh
Nuclear Repulsion	1428.06354018	Eh
Dispersion correction	-0.019646570	Eh

Report data

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