dimethenamid_CONF113_octanol

Title:	dimethenamid_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368252
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_CONF113_octanol
Cl	-0.319737	3.638115	1.472812
S	3.321495	-0.628731	-0.979508
O	-3.229848	-2.410446	0.082562
O	-1.976326	1.663768	0.199369
N	-0.450446	0.039773	-0.184724
C	-1.431727	-0.951902	-0.662165
C	0.914908	-0.331106	-0.239168
C	-2.571862	-1.191516	0.339095
C	-1.943657	-0.640391	-2.060540
C	1.528105	-1.139522	0.775379
C	1.754002	0.019976	-1.259196
C	-0.824194	1.278362	0.213321
C	2.834688	-1.372924	0.491178
C	0.804921	-1.640356	1.980243
C	1.471364	0.844680	-2.465772
C	0.314542	2.170898	0.694347
C	-2.570580	-3.548631	0.581389
H	-0.856192	-1.878476	-0.720918
H	-2.179408	-1.167523	1.364886
H	-3.330747	-0.414847	0.254741
H	-1.124391	-0.597876	-2.778696
H	-2.486199	0.303932	-2.098567
H	-2.621165	-1.429007	-2.390157
H	3.545210	-1.942020	1.072570
H	0.294383	-0.830881	2.505124
H	0.046789	-2.379689	1.713741
H	1.491706	-2.111816	2.682076
H	0.451007	1.223990	-2.446497
H	2.142588	1.702113	-2.533705
H	1.590636	0.266047	-3.383171
H	0.951618	1.657188	1.412828
H	0.938539	2.484329	-0.142238
H	-3.215695	-4.408943	0.400105
H	-2.392898	-3.477513	1.661110
H	-1.610561	-3.746002	0.091369

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	1.777932
S2	C13	1.718639
S2	C11	1.719326
O3	C8	1.408739
O3	C17	1.406744
O4	C12	1.214965
N5	C12	1.353599
N5	C6	1.474545
N5	C7	1.415877
C6	C9	1.521369
C6	C8	1.536178
C6	H18	1.092352
C7	C11	1.366673
C7	C10	1.434870
C8	H19	1.098564
C8	H20	1.089145
C9	H22	1.089745
C9	H21	1.090299
C9	H23	1.090679
C10	C13	1.357353
C10	C14	1.491820
C11	C15	1.488572
C12	C16	1.524705
C13	H24	1.080152
C14	H26	1.091971
C14	H27	1.089274
C14	H25	1.091512
C15	H30	1.091175
C15	H28	1.088750
C15	H29	1.091031
C16	H32	1.089718
C16	H31	1.089027
C17	H34	1.096552
C17	H33	1.090493
C17	H35	1.095770

Solvation input


CPCM Dielectric	-0.02858705Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.81195323	Eh
Nuclear Repulsion	1562.65202149	Eh
Electronic Energy	-3094.46397472	Eh
One Electron Energy	-5207.16419345	Eh
Two Electron Energy	2112.70021873	Eh
Potential Energy	-3059.21384610	Eh
Kinetic Energy	1527.40189287	Eh
Virial Ratio	2.00288730
Dispersion correction	-0.020451056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.62152	9.80044	2.17892
y	-20.72575	18.82662	-1.89913
z	-5.07525	4.78086	-0.29439
μ [Debye]			7.38481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81195323	Eh
Final Single Point Energy	-1531.83240429
CPCM Dielectric	-0.02858705	Eh
Nuclear Repulsion	1562.65202149	Eh
Dispersion correction	-0.020451056	Eh

Report data

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