dimethenamid_CONF23_gas

Title:	dimethenamid_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368277
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_CONF23_gas
Cl	0.493430	3.264000	0.766830
S	2.234375	-0.037683	-1.769929
O	-1.105400	-2.547845	-0.821150
O	-2.015102	1.412939	2.028805
N	-0.871625	0.074878	0.604831
C	-2.100950	-0.691229	0.315738
C	0.341373	-0.172662	-0.081733
C	-1.985508	-1.472952	-0.979731
C	-2.505591	-1.589864	1.480148
C	1.340431	-1.086918	0.389347
C	0.679045	0.464478	-1.242082
C	-0.971378	1.099144	1.501168
C	2.419546	-1.098822	-0.432221
C	1.196619	-1.917655	1.619264
C	-0.111183	1.449287	-2.031775
C	0.308927	1.849536	1.841500
C	-0.567614	-3.021615	-2.021426
H	-2.898826	0.041188	0.161019
H	-2.992587	-1.827504	-1.245802
H	-1.666179	-0.809120	-1.794593
H	-2.663754	-1.008136	2.384612
H	-1.757779	-2.353987	1.679850
H	-3.444250	-2.094942	1.247442
H	3.320427	-1.682076	-0.321807
H	0.479532	-2.721963	1.455266
H	2.146151	-2.367115	1.905523
H	0.836489	-1.332109	2.466684
H	-1.023639	1.719744	-1.504063
H	0.447970	2.368338	-2.202771
H	-0.390712	1.044003	-3.005943
H	0.214816	2.226044	2.857079
H	1.213017	1.252185	1.753318
H	0.005019	-2.246293	-2.545923
H	-1.337998	-3.401090	-2.705026
H	0.109370	-3.840329	-1.782357

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	1.785963
S2	C11	1.717510
S2	C13	1.717489
O3	C17	1.397975
O3	C8	1.398261
O4	C12	1.210879
N5	C6	1.477070
N5	C12	1.364731
N5	C7	1.415631
C6	H18	1.094065
C6	C9	1.525493
C6	C8	1.517451
C7	C10	1.433840
C7	C11	1.366155
C8	H19	1.100322
C8	H20	1.098473
C9	H21	1.086958
C9	H22	1.087652
C9	H23	1.091025
C10	C13	1.356320
C10	C14	1.491141
C11	C15	1.489270
C12	C16	1.522529
C13	H24	1.078871
C14	H25	1.089964
C14	H26	1.088839
C14	H27	1.091182
C15	H29	1.089287
C15	H28	1.088211
C15	H30	1.091510
C16	H32	1.087190
C16	H31	1.087206
C17	H34	1.097635
C17	H33	1.097329
C17	H35	1.088923

Total SCF energy

	Value	Units
Total Energy	-1531.79101485	Eh
Nuclear Repulsion	1633.62603184	Eh
Electronic Energy	-3165.41704669	Eh
One Electron Energy	-5349.82164544	Eh
Two Electron Energy	2184.40459875	Eh
Potential Energy	-3059.26231524	Eh
Kinetic Energy	1527.47130039	Eh
Virial Ratio	2.00282802
Dispersion correction	-0.022956573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.26227	9.80460	0.54234
y	-20.70865	19.56571	-1.14294
z	-2.15532	1.37740	-0.77792
μ [Debye]			3.77490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79101485	Eh
Final Single Point Energy	-1531.81397142
Nuclear Repulsion	1633.62603184	Eh
Dispersion correction	-0.022956573	Eh

Report data

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