dimethachlor_CONF101_octanol

Title:	dimethachlor_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368333
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_CONF101_octanol
Cl	-0.926681	3.522203	1.375573
O	2.606034	-1.745447	-0.324841
O	1.176720	2.398747	-0.244708
N	0.383376	0.310086	-0.561181
C	-0.609703	-0.678858	-0.297404
C	1.461301	-0.008665	-1.493323
C	-1.616764	-0.872653	-1.254993
C	-0.563967	-1.436077	0.876235
C	2.754613	-0.445774	-0.838854
C	0.325027	1.555961	-0.035423
C	-2.563674	-1.864388	-1.033818
C	-1.536134	-2.419619	1.061651
C	-1.683754	-0.025306	-2.489998
C	0.456903	-1.225971	1.955487
C	-2.519944	-2.640081	0.115842
C	-0.895929	1.831323	0.831844
C	3.735838	-2.177598	0.388083
H	1.661999	0.861656	-2.118075
H	1.111877	-0.799003	-2.158526
H	3.044853	0.263191	-0.052625
H	3.549058	-0.417645	-1.598441
H	-3.346958	-2.025011	-1.764676
H	-1.514600	-3.016834	1.965729
H	-0.906506	-0.292019	-3.209673
H	-2.642293	-0.150906	-2.991867
H	-1.561908	1.036038	-2.268775
H	1.152046	-0.417696	1.745806
H	-0.036752	-0.998882	2.901968
H	1.043017	-2.131554	2.117502
H	-3.263430	-3.410314	0.277440
H	-1.817084	1.636787	0.283004
H	-0.898404	1.200003	1.719346
H	4.633408	-2.213436	-0.242273
H	3.539406	-3.184749	0.756085
H	3.957324	-1.534047	1.248262

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	1.776418
O2	C9	1.405502
O2	C17	1.404091
O3	C10	1.216334
N4	C6	1.460278
N4	C10	1.353525
N4	C5	1.426112
C5	C7	1.403106
C5	C8	1.397462
C6	C9	1.513952
C6	H18	1.089979
C6	H19	1.090517
C7	C11	1.388919
C7	C13	1.499240
C8	C12	1.395293
C8	C14	1.500368
C9	H21	1.099503
C9	H20	1.097737
C10	C16	1.522731
C11	C15	1.387563
C11	H22	1.083276
C12	H23	1.083737
C12	C15	1.382404
C13	H26	1.090980
C13	H25	1.089241
C13	H24	1.092329
C14	H28	1.091371
C14	H29	1.090807
C14	H27	1.086507
C15	H30	1.082656
C16	H31	1.089769
C16	H32	1.089142
C17	H34	1.090121
C17	H33	1.097390
C17	H35	1.096869

Solvation input


CPCM Dielectric	-0.02747825Eh
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	-1171.72625821	Eh
Nuclear Repulsion	1402.80114008	Eh
Electronic Energy	-2574.52739829	Eh
One Electron Energy	-4389.62466375	Eh
Two Electron Energy	1815.09726546	Eh
Potential Energy	-2339.54091098	Eh
Kinetic Energy	1167.81465277	Eh
Virial Ratio	2.00334951
Dispersion correction	-0.018929373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.42740	-8.78412	-0.35672
y	-19.28203	17.06398	-2.21805
z	-5.14637	4.87423	-0.27214
μ [Debye]			5.75203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72625821	Eh
Final Single Point Energy	-1171.74518759
CPCM Dielectric	-0.02747825	Eh
Nuclear Repulsion	1402.80114008	Eh
Dispersion correction	-0.018929373	Eh

Report data

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