dimethenamid_CONF29_water

Title:	dimethenamid_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368220
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_CONF29_water
Cl	-0.189222	3.184076	0.359947
S	2.611571	-0.160156	-1.501553
O	-2.167296	-1.418634	-1.592339
O	-2.008121	0.974133	2.041831
N	-0.564018	-0.230024	0.783140
C	-1.515497	-1.360505	0.724320
C	0.708461	-0.316536	0.164928
C	-2.626294	-1.143281	-0.292997
C	-0.815787	-2.694331	0.524260
C	1.862285	-0.830801	0.850714
C	0.958217	0.102164	-1.112254
C	-0.913370	0.856242	1.506848
C	2.958738	-0.804365	0.050323
C	1.868699	-1.294984	2.271284
C	0.053059	0.733572	-2.111515
C	0.103957	1.972324	1.647154
C	-3.130118	-1.123571	-2.574222
H	-2.006306	-1.394843	1.698152
H	-3.457293	-1.813323	-0.030311
H	-3.013376	-0.118851	-0.224362
H	-1.570260	-3.481380	0.494259
H	-0.150564	-2.920017	1.355529
H	-0.241290	-2.750626	-0.398950
H	3.962225	-1.117200	0.298331
H	1.094401	-0.802743	2.860147
H	1.698131	-2.369978	2.348647
H	2.827644	-1.084884	2.743301
H	0.495872	1.643061	-2.516441
H	-0.145169	0.066170	-2.950522
H	-0.898048	1.005193	-1.661485
H	-0.053958	2.466168	2.602724
H	1.140137	1.656369	1.574862
H	-2.706641	-1.366680	-3.548285
H	-3.408433	-0.063310	-2.572268
H	-4.045496	-1.712159	-2.439590

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	1.791982
S2	C11	1.718704
S2	C13	1.715765
O3	C8	1.405272
O3	C17	1.406479
O4	C12	1.224167
N5	C6	1.478770
N5	C12	1.351212
N5	C7	1.417347
C6	C8	1.521838
C6	C9	1.519444
C6	H18	1.091064
C7	C11	1.367070
C7	C10	1.437387
C8	H20	1.097269
C8	H19	1.099327
C9	H21	1.090677
C9	H23	1.088822
C9	H22	1.088331
C10	C14	1.494499
C10	C13	1.357768
C11	C15	1.488795
C12	C16	1.516667
C13	H24	1.079981
C14	H26	1.091188
C14	H27	1.089274
C14	H25	1.090229
C15	H28	1.089596
C15	H29	1.090253
C15	H30	1.086697
C16	H32	1.085690
C16	H31	1.087167
C17	H34	1.096183
C17	H33	1.089602
C17	H35	1.096576

Solvation input


CPCM Dielectric	-0.02919087Eh
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	-1531.80397123	Eh
Nuclear Repulsion	1610.15516667	Eh
Electronic Energy	-3141.95913790	Eh
One Electron Energy	-5303.43063368	Eh
Two Electron Energy	2161.47149578	Eh
Potential Energy	-3059.21710848	Eh
Kinetic Energy	1527.41313725	Eh
Virial Ratio	2.00287469
Dispersion correction	-0.021750522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.92184	9.79617	0.87433
y	-18.25022	16.98518	-1.26504
z	-0.89734	0.81210	-0.08524
μ [Debye]			3.91474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80397123	Eh
Final Single Point Energy	-1531.82572175
CPCM Dielectric	-0.02919087	Eh
Nuclear Repulsion	1610.15516667	Eh
Dispersion correction	-0.021750522	Eh

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