dimethenamid_CONF112_water

Title:	dimethenamid_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368231
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_CONF112_water
Cl	-0.603069	3.488788	1.472693
S	2.857511	-0.548778	-1.544732
O	-2.747100	-0.677044	-1.300323
O	-2.092441	1.031833	1.285376
N	-0.487710	-0.356042	0.482118
C	-1.382419	-1.528862	0.484879
C	0.837910	-0.488986	-0.008450
C	-1.987852	-1.785249	-0.884217
C	-0.690590	-2.788001	0.978749
C	1.956640	-0.808056	0.837187
C	1.174844	-0.297682	-1.321891
C	-0.957978	0.850828	0.878908
C	3.108425	-0.875866	0.120251
C	1.886941	-0.989465	2.318309
C	0.325953	0.136742	-2.465469
C	0.049006	1.989252	0.777577
C	-3.279441	-0.856048	-2.592661
H	-2.190123	-1.300483	1.180368
H	-1.197012	-2.018841	-1.611225
H	-2.622241	-2.679366	-0.812401
H	-0.336714	-2.672360	2.001137
H	0.147513	-3.085877	0.347077
H	-1.409196	-3.607839	0.977918
H	4.100581	-1.090820	0.488815
H	1.633347	-2.013572	2.593345
H	2.846882	-0.759464	2.778311
H	1.137147	-0.337789	2.767937
H	-0.649646	0.467660	-2.117929
H	0.785088	0.970139	-2.998033
H	0.172119	-0.666558	-3.187375
H	0.973578	1.754835	1.302718
H	0.297678	2.185282	-0.265118
H	-2.494674	-1.008829	-3.342262
H	-3.837657	0.041432	-2.856215
H	-3.960605	-1.713419	-2.637752

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	1.776794
S2	C11	1.715831
S2	C13	1.715259
O3	C17	1.409101
O3	C8	1.406314
O4	C12	1.218600
N5	C12	1.354670
N5	C6	1.475133
N5	C7	1.419718
C6	C9	1.519199
C6	H18	1.090068
C6	C8	1.518785
C7	C11	1.369397
C7	C10	1.438216
C8	H19	1.099333
C8	H20	1.098659
C9	H21	1.088062
C9	H23	1.090197
C9	H22	1.090943
C10	C14	1.493817
C10	C13	1.358383
C11	C15	1.488997
C12	C16	1.523251
C13	H24	1.080008
C14	H26	1.089031
C14	H25	1.090298
C14	H27	1.090430
C15	H29	1.090404
C15	H30	1.090919
C15	H28	1.087237
C16	H31	1.088833
C16	H32	1.089715
C17	H33	1.095948
C17	H34	1.089282
C17	H35	1.095948

Solvation input


CPCM Dielectric	-0.03989447Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.80789022	Eh
Nuclear Repulsion	1585.31609918	Eh
Electronic Energy	-3117.12398940	Eh
One Electron Energy	-5253.38292187	Eh
Two Electron Energy	2136.25893248	Eh
Potential Energy	-3059.20965016	Eh
Kinetic Energy	1527.40175995	Eh
Virial Ratio	2.00288472
Dispersion correction	-0.020610517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.08217	6.95923	1.87705
y	-21.09994	18.73188	-2.36806
z	-6.60551	5.22368	-1.38183
μ [Debye]			8.44570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80789022	Eh
Final Single Point Energy	-1531.82850073
CPCM Dielectric	-0.03989447	Eh
Nuclear Repulsion	1585.31609918	Eh
Dispersion correction	-0.020610517	Eh

Report data

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