dimethenamid_CONF101_octanol

Title:	dimethenamid_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368255
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethenamid_CONF101_octanol
Cl	0.014492	3.418551	2.243560
S	2.356862	-0.267331	-1.977703
O	-1.747161	-1.548916	-1.866549
O	-1.948169	1.397383	1.646250
N	-0.684961	-0.062237	0.470556
C	-1.778960	-1.057078	0.481198
C	0.531749	-0.304606	-0.213638
C	-1.599972	-2.112803	-0.591520
C	-1.926218	-1.738745	1.837533
C	1.616615	-1.064976	0.340789
C	0.786106	0.196481	-1.460870
C	-0.893500	1.114884	1.110968
C	2.663734	-1.125275	-0.522098
C	1.606096	-1.691403	1.695442
C	-0.065767	1.068943	-2.313119
C	0.290768	2.074023	1.112567
C	-1.424028	-2.450767	-2.893050
H	-2.703975	-0.517010	0.263622
H	-0.626021	-2.612211	-0.484898
H	-2.362172	-2.886700	-0.422216
H	-1.112885	-2.437989	2.030408
H	-2.860343	-2.300860	1.868036
H	-1.954048	-1.020633	2.654389
H	3.610698	-1.623297	-0.374070
H	1.129303	-1.044644	2.433229
H	1.065075	-2.639096	1.697864
H	2.620113	-1.896445	2.036601
H	-0.223251	0.639657	-3.303263
H	-1.042714	1.223242	-1.859828
H	0.392686	2.049290	-2.455998
H	1.212758	1.575335	1.406505
H	0.442902	2.501344	0.121471
H	-1.579802	-1.948547	-3.847838
H	-2.057561	-3.346417	-2.871941
H	-0.378000	-2.777699	-2.841935

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	1.778547
S2	C11	1.717414
S2	C13	1.717272
O3	C8	1.401903
O3	C17	1.404085
O4	C12	1.216001
N5	C6	1.478734
N5	C12	1.356182
N5	C7	1.416774
C6	C9	1.525123
C6	H18	1.093008
C6	C8	1.515690
C7	C10	1.436136
C7	C11	1.367981
C8	H19	1.099708
C8	H20	1.099331
C9	H23	1.087986
C9	H21	1.089795
C9	H22	1.090639
C10	C14	1.492517
C10	C13	1.358186
C11	C15	1.487685
C12	C16	1.523956
C13	H24	1.080129
C14	H25	1.090852
C14	H27	1.089340
C14	H26	1.091252
C15	H30	1.091638
C15	H28	1.090630
C15	H29	1.087983
C16	H32	1.089963
C16	H31	1.088648
C17	H35	1.097120
C17	H33	1.090005
C17	H34	1.097269

Solvation input


CPCM Dielectric	-0.02723271Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.81407898	Eh
Nuclear Repulsion	1593.92262320	Eh
Electronic Energy	-3125.73670217	Eh
One Electron Energy	-5270.30701669	Eh
Two Electron Energy	2144.57031451	Eh
Potential Energy	-3059.21600138	Eh
Kinetic Energy	1527.40192241	Eh
Virial Ratio	2.00288867
Dispersion correction	-0.021318614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.09465	7.48367	1.38902
y	-22.74607	20.36741	-2.37866
z	-6.55979	5.23626	-1.32353
μ [Debye]			7.76774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81407898	Eh
Final Single Point Energy	-1531.83539759
CPCM Dielectric	-0.02723271	Eh
Nuclear Repulsion	1593.9226232	Eh
Dispersion correction	-0.021318614	Eh

Report data

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