dimethenamid_CONF92_water

Title:	dimethenamid_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368211
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_CONF92_water
Cl	-0.310012	3.597110	1.527200
S	3.165944	-0.586586	-1.293108
O	-3.188634	-1.868411	-1.536912
O	-1.961998	1.288454	1.003104
N	-0.404016	-0.168465	0.250183
C	-1.415474	-1.221807	0.039481
C	0.958293	-0.407008	-0.059787
C	-2.102042	-0.999291	-1.314478
C	-0.829810	-2.617837	0.134876
C	1.899213	-0.892498	0.910607
C	1.499196	-0.176210	-1.294426
C	-0.804398	1.039811	0.714133
C	3.134138	-1.035470	0.363401
C	1.572278	-1.167444	2.342032
C	0.854735	0.383952	-2.513812
C	0.302211	2.078445	0.835848
C	-4.342980	-1.546660	-0.791251
H	-2.145864	-1.109920	0.842538
H	-2.423708	0.046056	-1.407261
H	-1.384594	-1.196848	-2.114323
H	-0.367329	-2.800913	1.103234
H	-0.096558	-2.817930	-0.647236
H	-1.633293	-3.345602	0.026580
H	4.035021	-1.374362	0.853170
H	1.167991	-2.171132	2.481956
H	2.461733	-1.085992	2.965034
H	0.831211	-0.465679	2.726538
H	-0.083512	0.876171	-2.263405
H	1.494737	1.123004	-2.995649
H	0.638916	-0.391357	-3.250496
H	1.109625	1.723586	1.474993
H	0.724858	2.303896	-0.142677
H	-4.225479	-1.732158	0.280904
H	-5.155675	-2.175897	-1.153079
H	-4.633405	-0.498592	-0.925573

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	1.777394
S2	C13	1.716546
S2	C11	1.716525
O3	C17	1.411400
O3	C8	1.409088
O4	C12	1.218756
N5	C12	1.354801
N5	C6	1.475457
N5	C7	1.417346
C6	C9	1.516905
C6	C8	1.534306
C6	H18	1.091279
C7	C11	1.367544
C7	C10	1.436209
C8	H20	1.092480
C8	H19	1.097647
C9	H22	1.090594
C9	H21	1.088633
C9	H23	1.089475
C10	C14	1.493807
C10	C13	1.358277
C11	C15	1.488628
C12	C16	1.522550
C13	H24	1.079959
C14	H25	1.091062
C14	H26	1.088989
C14	H27	1.090642
C15	H29	1.089939
C15	H28	1.088711
C15	H30	1.091048
C16	H32	1.089481
C16	H31	1.089196
C17	H34	1.089648
C17	H33	1.094410
C17	H35	1.095826

Solvation input


CPCM Dielectric	-0.03441646Eh
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	-1531.80556258	Eh
Nuclear Repulsion	1565.11881991	Eh
Electronic Energy	-3096.92438249	Eh
One Electron Energy	-5212.20285944	Eh
Two Electron Energy	2115.27847696	Eh
Potential Energy	-3059.19975248	Eh
Kinetic Energy	1527.39418990	Eh
Virial Ratio	2.00288817
Dispersion correction	-0.020384206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.91914	10.62563	1.70649
y	-19.15328	17.89015	-1.26312
z	-3.91159	3.51284	-0.39875
μ [Debye]			5.49087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80556258	Eh
Final Single Point Energy	-1531.82594678
CPCM Dielectric	-0.03441646	Eh
Nuclear Repulsion	1565.11881991	Eh
Dispersion correction	-0.020384206	Eh

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