dimethenamid_CONF111_octanol

Title:	dimethenamid_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368253
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_CONF111_octanol
Cl	-0.563991	3.490445	1.540995
S	2.828740	-0.515085	-1.610397
O	-2.739912	-0.667119	-1.290187
O	-2.049466	1.031110	1.375759
N	-0.478400	-0.341730	0.481620
C	-1.375899	-1.509016	0.490399
C	0.835794	-0.474148	-0.035375
C	-1.980056	-1.772724	-0.879086
C	-0.692369	-2.764971	1.004661
C	1.967638	-0.825608	0.780686
C	1.151426	-0.255364	-1.350247
C	-0.934207	0.858840	0.927362
C	3.105282	-0.886478	0.041078
C	1.926176	-1.051381	2.258096
C	0.287089	0.217026	-2.466748
C	0.075641	1.995834	0.823709
C	-3.317902	-0.847686	-2.558101
H	-2.187567	-1.266497	1.176220
H	-1.188523	-2.006538	-1.606847
H	-2.611572	-2.669668	-0.805694
H	0.140212	-3.083021	0.375696
H	-1.415254	-3.580924	1.026945
H	-0.330056	-2.629401	2.021488
H	4.101822	-1.121248	0.385789
H	1.796454	-2.105727	2.506128
H	2.854556	-0.722775	2.724069
H	1.108005	-0.505028	2.727916
H	0.704901	1.109527	-2.935191
H	0.181976	-0.537905	-3.247765
H	-0.706881	0.469797	-2.106039
H	1.005403	1.752405	1.335985
H	0.314371	2.203197	-0.218806
H	-3.870742	0.057919	-2.808355
H	-4.016694	-1.693261	-2.575047
H	-2.565603	-1.018170	-3.338264

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	1.776933
S2	C11	1.717124
S2	C13	1.715161
O3	C17	1.405092
O3	C8	1.403121
O4	C12	1.214306
N5	C12	1.359343
N5	C6	1.472460
N5	C7	1.418423
C6	C9	1.519573
C6	H18	1.089941
C6	C8	1.519881
C7	C11	1.369810
C7	C10	1.438941
C8	H19	1.100377
C8	H20	1.099412
C9	H23	1.087928
C9	H22	1.090339
C9	H21	1.090845
C10	C14	1.495136
C10	C13	1.358293
C11	C15	1.488894
C12	C16	1.524235
C13	H24	1.080294
C14	H26	1.089496
C14	H25	1.090868
C14	H27	1.090246
C15	H28	1.091130
C15	H29	1.091310
C15	H30	1.087189
C16	H31	1.089101
C16	H32	1.089417
C17	H35	1.097120
C17	H33	1.090128
C17	H34	1.097085

Solvation input


CPCM Dielectric	-0.03098262Eh
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	-1531.81516540	Eh
Nuclear Repulsion	1584.23593502	Eh
Electronic Energy	-3116.05110042	Eh
One Electron Energy	-5251.15023989	Eh
Two Electron Energy	2135.09913947	Eh
Potential Energy	-3059.21429879	Eh
Kinetic Energy	1527.39913340	Eh
Virial Ratio	2.00289121
Dispersion correction	-0.020567761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.28819	6.95181	1.66362
y	-21.10572	18.87730	-2.22842
z	-6.71770	5.37261	-1.34509
μ [Debye]			7.85195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.8151654	Eh
Final Single Point Energy	-1531.83573316
CPCM Dielectric	-0.03098262	Eh
Nuclear Repulsion	1584.23593502	Eh
Dispersion correction	-0.020567761	Eh

Report data

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