dimethenamid_CONF100_water

Title:	dimethenamid_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368234
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_CONF100_water
Cl	-0.140906	3.401617	2.106578
S	2.550801	-0.241158	-1.891042
O	-1.444181	-1.828432	-1.981167
O	-1.971284	1.252164	1.536210
N	-0.608380	-0.158482	0.411492
C	-1.650125	-1.206719	0.410306
C	0.648890	-0.352075	-0.214589
C	-1.404362	-2.273387	-0.648739
C	-1.790091	-1.891136	1.765799
C	1.748616	-1.032192	0.409298
C	0.932734	0.137715	-1.459764
C	-0.888939	1.014050	1.026750
C	2.838783	-1.044714	-0.400835
C	1.710073	-1.627228	1.776961
C	0.069070	0.933292	-2.373349
C	0.249290	2.025870	1.049389
C	-2.733656	-1.496021	-2.442605
H	-2.595185	-0.706594	0.186896
H	-0.427261	-2.739824	-0.499326
H	-2.156081	-3.057481	-0.485223
H	-1.843283	-1.174886	2.582444
H	-0.960702	-2.569186	1.963980
H	-2.708782	-2.477725	1.785185
H	3.805704	-1.478602	-0.194214
H	1.197319	-2.589547	1.782267
H	2.716953	-1.792772	2.155700
H	1.188324	-0.978471	2.481122
H	-0.072226	0.434930	-3.332310
H	-0.913689	1.095659	-1.935629
H	0.505739	1.911440	-2.577091
H	1.173055	1.578446	1.412739
H	0.436456	2.420457	0.051221
H	-2.658245	-1.287584	-3.509310
H	-3.148535	-0.608481	-1.954737
H	-3.440316	-2.321977	-2.301936

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	1.778365
S2	C11	1.716883
S2	C13	1.717368
O3	C8	1.405324
O3	C17	1.409315
O4	C12	1.219721
N5	C12	1.353546
N5	C6	1.477848
N5	C7	1.417809
C6	H18	1.092326
C6	C9	1.524919
C6	C8	1.523075
C7	C10	1.435685
C7	C11	1.367817
C8	H19	1.092984
C8	H20	1.098464
C9	H22	1.089456
C9	H23	1.090163
C9	H21	1.087544
C10	C14	1.491997
C10	C13	1.358284
C11	C15	1.487782
C12	C16	1.523108
C13	H24	1.079763
C14	H25	1.090414
C14	H26	1.088419
C14	H27	1.090390
C15	H30	1.090396
C15	H28	1.089925
C15	H29	1.088015
C16	H32	1.089527
C16	H31	1.088831
C17	H33	1.089492
C17	H35	1.096065
C17	H34	1.094471

Solvation input


CPCM Dielectric	-0.03452512Eh
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	-1531.80475905	Eh
Nuclear Repulsion	1593.03365260	Eh
Electronic Energy	-3124.83841164	Eh
One Electron Energy	-5268.57030758	Eh
Two Electron Energy	2143.73189594	Eh
Potential Energy	-3059.21049791	Eh
Kinetic Energy	1527.40573886	Eh
Virial Ratio	2.00288006
Dispersion correction	-0.021331314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.24968	10.06015	0.81047
y	-20.07633	18.25075	-1.82558
z	-4.85221	3.87687	-0.97534
μ [Debye]			5.64993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80475905	Eh
Final Single Point Energy	-1531.82609036
CPCM Dielectric	-0.03452512	Eh
Nuclear Repulsion	1593.0336526	Eh
Dispersion correction	-0.021331314	Eh

Report data

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