dimethenamid_CONF91_water

Title:	dimethenamid_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368212
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_CONF91_water
Cl	-0.383845	3.640521	1.314357
S	3.462960	-0.578601	-0.849956
O	-2.867428	-2.603891	0.133332
O	-1.945218	1.582515	0.027686
N	-0.354183	-0.002231	-0.231621
C	-1.283952	-1.050926	-0.680007
C	1.020267	-0.337457	-0.225517
C	-2.454740	-1.262685	0.281445
C	-1.725280	-0.848096	-2.121656
C	1.602787	-1.122280	0.823227
C	1.893466	0.024629	-1.211449
C	-0.778996	1.236832	0.096829
C	2.926361	-1.325339	0.603022
C	0.828209	-1.629631	1.993098
C	1.640367	0.828309	-2.438340
C	0.315932	2.187394	0.566084
C	-4.005328	-2.900782	0.908458
H	-0.692338	-1.968018	-0.634545
H	-2.138313	-1.070527	1.315737
H	-3.286898	-0.586337	0.058237
H	-2.278714	0.081739	-2.248598
H	-2.371217	-1.668897	-2.432314
H	-0.866932	-0.834044	-2.792999
H	3.622201	-1.870488	1.223305
H	0.282507	-0.823602	2.486666
H	0.092154	-2.376915	1.689407
H	1.485177	-2.091549	2.727842
H	2.254000	1.729688	-2.461841
H	1.861337	0.258359	-3.341424
H	0.597199	1.135038	-2.489297
H	0.969989	1.714748	1.296428
H	0.926188	2.512331	-0.275835
H	-4.253815	-3.949935	0.751948
H	-4.870230	-2.293080	0.619220
H	-3.825814	-2.744615	1.978398

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	1.777970
S2	C13	1.719506
S2	C11	1.719847
O3	C8	1.411057
O3	C17	1.408468
O4	C12	1.218340
N5	C7	1.414753
N5	C6	1.471490
N5	C12	1.350416
C6	C9	1.521270
C6	H18	1.092306
C6	C8	1.529698
C7	C11	1.365886
C7	C10	1.433576
C8	H19	1.098549
C8	H20	1.095333
C9	H21	1.089494
C9	H23	1.089798
C9	H22	1.089705
C10	C13	1.357045
C10	C14	1.491970
C11	C15	1.488362
C12	C16	1.524020
C13	H24	1.079876
C14	H26	1.091988
C14	H27	1.088496
C14	H25	1.091367
C15	H29	1.090519
C15	H30	1.088521
C15	H28	1.090680
C16	H32	1.089415
C16	H31	1.088387
C17	H34	1.095909
C17	H35	1.096077
C17	H33	1.089478

Solvation input


CPCM Dielectric	-0.03226607Eh
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	-1531.80604643	Eh
Nuclear Repulsion	1553.69791058	Eh
Electronic Energy	-3085.50395701	Eh
One Electron Energy	-5189.67715422	Eh
Two Electron Energy	2104.17319721	Eh
Potential Energy	-3059.21868488	Eh
Kinetic Energy	1527.41263846	Eh
Virial Ratio	2.00287637
Dispersion correction	-0.019588367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.52652	12.96078	1.43425
y	-19.07865	17.59976	-1.47889
z	-4.06981	3.96787	-0.10194
μ [Debye]			5.24287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80604643	Eh
Final Single Point Energy	-1531.8256348
CPCM Dielectric	-0.03226607	Eh
Nuclear Repulsion	1553.69791058	Eh
Dispersion correction	-0.019588367	Eh

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