dimethenamid_CONF28_water

Title:	dimethenamid_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368221
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_CONF28_water
Cl	-0.333218	3.164812	0.355669
S	2.654496	-0.159542	-1.466795
O	-2.220645	-1.388699	-1.590469
O	-1.999851	0.898308	2.074477
N	-0.550511	-0.259222	0.778555
C	-1.491405	-1.399056	0.704437
C	0.730646	-0.328454	0.175402
C	-2.636699	-1.152107	-0.268844
C	-0.786586	-2.715726	0.423459
C	1.885552	-0.807443	0.885599
C	0.990096	0.074413	-1.104365
C	-0.914429	0.813885	1.514676
C	2.991534	-0.776598	0.099051
C	1.882192	-1.234924	2.316645
C	0.087391	0.678604	-2.122430
C	0.066706	1.964923	1.626430
C	-3.203531	-1.041014	-2.534665
H	-1.950316	-1.480041	1.691296
H	-3.458287	-1.830824	0.000918
H	-3.022055	-0.130992	-0.158758
H	-0.084087	-2.967659	1.215452
H	-0.251297	-2.729784	-0.524235
H	-1.534071	-3.509312	0.394955
H	3.997318	-1.063951	0.367456
H	1.480075	-2.241377	2.443740
H	2.893086	-1.235150	2.721467
H	1.277959	-0.569413	2.935518
H	0.530670	1.578286	-2.548482
H	-0.107613	-0.009425	-2.945352
H	-0.864737	0.960050	-1.681204
H	-0.071828	2.448635	2.590117
H	1.111107	1.693806	1.508323
H	-3.469404	0.020889	-2.480510
H	-4.122002	-1.625243	-2.403894
H	-2.805712	-1.245838	-3.528062

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	1.792904
S2	C11	1.719395
S2	C13	1.716458
O3	C8	1.405621
O3	C17	1.406576
O4	C12	1.224192
N5	C12	1.351247
N5	C6	1.479864
N5	C7	1.417727
C6	C8	1.523141
C6	C9	1.519651
C6	H18	1.091352
C7	C11	1.366536
C7	C10	1.437921
C8	H20	1.096948
C8	H19	1.099288
C9	H22	1.088511
C9	H23	1.090562
C9	H21	1.088222
C10	C14	1.493534
C10	C13	1.357500
C11	C15	1.488751
C12	C16	1.516576
C13	H24	1.079914
C14	H25	1.091237
C14	H26	1.088939
C14	H27	1.091332
C15	H28	1.089699
C15	H29	1.090234
C15	H30	1.086481
C16	H32	1.085462
C16	H31	1.087135
C17	H33	1.096020
C17	H35	1.089518
C17	H34	1.096364

Solvation input


CPCM Dielectric	-0.02931107Eh
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	-1531.80423858	Eh
Nuclear Repulsion	1608.46325166	Eh
Electronic Energy	-3140.26749024	Eh
One Electron Energy	-5300.01940588	Eh
Two Electron Energy	2159.75191564	Eh
Potential Energy	-3059.21042293	Eh
Kinetic Energy	1527.40618435	Eh
Virial Ratio	2.00287943
Dispersion correction	-0.021709386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.52650	9.45456	0.92806
y	-17.91482	16.72590	-1.18892
z	-1.04983	0.94191	-0.10792
μ [Debye]			3.84349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80423858	Eh
Final Single Point Energy	-1531.82594797
CPCM Dielectric	-0.02931107	Eh
Nuclear Repulsion	1608.46325166	Eh
Dispersion correction	-0.021709386	Eh

Report data

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