dimethenamid_CONF122_water

Title:	dimethenamid_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368228
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_CONF122_water
Cl	-0.189163	3.546051	1.830054
S	2.946824	-0.539359	-1.478018
O	-3.243908	-1.928891	-1.167523
O	-1.947727	1.339217	1.232485
N	-0.452284	-0.157204	0.425441
C	-1.484873	-1.195372	0.264903
C	0.872967	-0.395289	-0.022618
C	-2.126533	-1.074419	-1.114779
C	-0.939103	-2.590366	0.511999
C	1.906855	-0.910693	0.832617
C	1.289314	-0.126218	-1.297853
C	-0.809894	1.062831	0.896512
C	3.077476	-1.044276	0.157453
C	1.741290	-1.205465	2.287244
C	0.540271	0.486896	-2.429705
C	0.321273	2.078958	0.965850
C	-3.835692	-1.950552	-2.445781
H	-2.247623	-0.991104	1.017105
H	-2.428853	-0.035153	-1.302910
H	-1.397331	-1.350318	-1.888875
H	-0.528294	-2.684852	1.514739
H	-0.172130	-2.870310	-0.210248
H	-1.748181	-3.314026	0.430802
H	4.021769	-1.398069	0.543739
H	1.131430	-0.447925	2.781160
H	1.261502	-2.168851	2.460136
H	2.708734	-1.230335	2.786039
H	0.280752	-0.248966	-3.191873
H	-0.382587	0.947799	-2.082374
H	1.130184	1.264647	-2.914792
H	1.193808	1.678435	1.478805
H	0.628154	2.371370	-0.038377
H	-3.138985	-2.308261	-3.212460
H	-4.193175	-0.960400	-2.749565
H	-4.687806	-2.628396	-2.411737

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	1.777570
S2	C13	1.716618
S2	C11	1.717697
O3	C17	1.408766
O3	C8	1.407633
O4	C12	1.218167
N5	C6	1.473026
N5	C12	1.355831
N5	C7	1.419060
C6	C8	1.526394
C6	H18	1.090560
C6	C9	1.518199
C7	C11	1.368199
C7	C10	1.437356
C8	H19	1.098574
C8	H20	1.098672
C9	H21	1.087740
C9	H23	1.088524
C9	H22	1.090072
C10	C14	1.493399
C10	C13	1.357956
C11	C15	1.489316
C12	C16	1.522124
C13	H24	1.079850
C14	H25	1.090756
C14	H27	1.088744
C14	H26	1.090046
C15	H30	1.090047
C15	H28	1.090753
C15	H29	1.088456
C16	H32	1.090024
C16	H31	1.088512
C17	H33	1.095971
C17	H35	1.089371
C17	H34	1.095664

Solvation input


CPCM Dielectric	-0.03576665Eh
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	-1531.80649805	Eh
Nuclear Repulsion	1560.24567818	Eh
Electronic Energy	-3092.05217623	Eh
One Electron Energy	-5202.52752771	Eh
Two Electron Energy	2110.47535149	Eh
Potential Energy	-3059.20830460	Eh
Kinetic Energy	1527.40180655	Eh
Virial Ratio	2.00288378
Dispersion correction	-0.019835156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.74555	9.64580	1.90025
y	-19.99416	18.57810	-1.41606
z	-9.00832	7.37499	-1.63333
μ [Debye]			7.31576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80649805	Eh
Final Single Point Energy	-1531.82633321
CPCM Dielectric	-0.03576665	Eh
Nuclear Repulsion	1560.24567818	Eh
Dispersion correction	-0.019835156	Eh

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