dimethachlor_CONF48_octanol

Title:	dimethachlor_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368319
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_CONF48_octanol
Cl	-1.671061	2.458592	1.785498
O	2.419721	-1.197030	-1.537984
O	1.330443	2.761919	0.475897
N	0.740478	0.607988	0.142892
C	-0.276687	-0.371012	-0.055951
C	2.123024	0.177770	0.384807
C	-0.760326	-0.605480	-1.348453
C	-0.737949	-1.101189	1.044603
C	2.448374	-1.202364	-0.134339
C	0.468381	1.926739	0.251879
C	-1.724679	-1.595228	-1.519523
C	-1.704275	-2.079878	0.831034
C	-0.319501	0.212223	-2.525265
C	-0.195921	-0.874457	2.423714
C	-2.192135	-2.328401	-0.441199
C	-0.979868	2.365207	0.132007
C	2.568477	-2.475030	-2.099587
H	2.337906	0.198188	1.456703
H	2.796064	0.895483	-0.085009
H	1.765285	-1.959658	0.272366
H	3.450367	-1.457958	0.237965
H	-2.110597	-1.791903	-2.512588
H	-2.075889	-2.650601	1.673577
H	-0.924261	1.117919	-2.621546
H	0.719966	0.522325	-2.459631
H	-0.444905	-0.349085	-3.450770
H	-0.885680	-1.257798	3.175056
H	0.754112	-1.395328	2.565810
H	-0.023605	0.178805	2.639530
H	-2.941935	-3.094590	-0.592622
H	-1.012119	3.364606	-0.294781
H	-1.621031	1.708419	-0.446169
H	2.516778	-2.372516	-3.183529
H	1.775866	-3.162812	-1.781258
H	3.533193	-2.930699	-1.844349

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	1.794575
O2	C9	1.403948
O2	C17	1.403856
O3	C10	1.221008
N4	C6	1.468007
N4	C10	1.350933
N4	C5	1.425694
C5	C7	1.399801
C5	C8	1.398978
C6	H18	1.093413
C6	H19	1.090331
C6	C9	1.510012
C7	C13	1.499284
C7	C11	1.392423
C8	C14	1.499049
C8	C12	1.391844
C9	H20	1.097959
C9	H21	1.099058
C10	C16	1.517909
C11	H22	1.083417
C11	C15	1.385222
C12	H23	1.083375
C12	C15	1.385044
C13	H26	1.089657
C13	H24	1.093293
C13	H25	1.086721
C14	H29	1.088866
C14	H28	1.092731
C14	H27	1.089602
C15	H30	1.082670
C16	H31	1.087192
C16	H32	1.084780
C17	H35	1.097022
C17	H33	1.090006
C17	H34	1.096636

Solvation input


CPCM Dielectric	-0.02589581Eh
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	-1171.72274525	Eh
Nuclear Repulsion	1435.52048649	Eh
Electronic Energy	-2607.24323174	Eh
One Electron Energy	-4455.07899672	Eh
Two Electron Energy	1847.83576498	Eh
Potential Energy	-2339.54319362	Eh
Kinetic Energy	1167.82044837	Eh
Virial Ratio	2.00334152
Dispersion correction	-0.020428667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23525	-9.62025	-0.38500
y	-17.46774	15.00182	-2.46592
z	-9.47586	8.72183	-0.75403
μ [Debye]			6.62699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72274525	Eh
Final Single Point Energy	-1171.74317392
CPCM Dielectric	-0.02589581	Eh
Nuclear Repulsion	1435.52048649	Eh
Dispersion correction	-0.020428667	Eh

Report data

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