dimethenamid_CONF20_gas

Title:	dimethenamid_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368278
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_CONF20_gas
Cl	0.204386	3.263531	0.083786
S	3.276944	-0.175350	-0.707151
O	-2.366771	-1.796068	1.256057
O	-2.386387	1.212258	0.087177
N	-0.600271	-0.158505	-0.180177
C	-1.360198	-1.226541	-0.844215
C	0.806824	-0.306640	-0.134174
C	-2.631184	-1.640255	-0.106205
C	-1.689906	-0.898597	-2.295553
C	1.479422	-1.056923	0.888868
C	1.648451	0.227544	-1.070929
C	-1.218105	0.961902	0.282614
C	2.822163	-1.058756	0.690472
C	0.790207	-1.718295	2.036259
C	1.328732	1.045903	-2.274267
C	-0.365824	1.916306	1.107822
C	-3.513013	-2.075155	2.006939
H	-0.685267	-2.086393	-0.833903
H	-3.431911	-0.913191	-0.275461
H	-2.960693	-2.591878	-0.554379
H	-0.783962	-0.759372	-2.883155
H	-2.295331	0.003773	-2.367933
H	-2.247733	-1.717745	-2.752244
H	3.572584	-1.530757	1.305244
H	0.105302	-2.497390	1.706014
H	1.514353	-2.167448	2.713000
H	0.191138	-1.008313	2.607577
H	0.278466	1.326440	-2.284291
H	1.909086	1.967670	-2.294275
H	1.541444	0.497872	-3.193712
H	-1.001194	2.343572	1.880172
H	0.507677	1.457766	1.564357
H	-3.989319	-3.017958	1.707154
H	-4.261860	-1.277970	1.925595
H	-3.215847	-2.162134	3.051498

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	1.785722
S2	C11	1.716580
S2	C13	1.714813
O3	C17	1.398422
O3	C8	1.396406
O4	C12	1.210684
N5	C7	1.415619
N5	C12	1.360590
N5	C6	1.469400
C6	C9	1.524020
C6	H18	1.093153
C6	C8	1.526834
C7	C10	1.435941
C7	C11	1.367918
C8	H20	1.102281
C8	H19	1.094730
C9	H22	1.089059
C9	H21	1.088758
C9	H23	1.091211
C10	C13	1.357320
C10	C14	1.492962
C11	C15	1.489951
C12	C16	1.522576
C13	H24	1.078824
C14	H25	1.088644
C14	H26	1.088166
C14	H27	1.090579
C15	H30	1.091313
C15	H28	1.087134
C15	H29	1.089434
C16	H32	1.087054
C16	H31	1.087555
C17	H34	1.096765
C17	H35	1.089485
C17	H33	1.098005

Total SCF energy

	Value	Units
Total Energy	-1531.79200046	Eh
Nuclear Repulsion	1600.19545833	Eh
Electronic Energy	-3131.98745879	Eh
One Electron Energy	-5283.24542599	Eh
Two Electron Energy	2151.25796720	Eh
Potential Energy	-3059.25805631	Eh
Kinetic Energy	1527.46605584	Eh
Virial Ratio	2.00283211
Dispersion correction	-0.021046437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.16790	14.41924	0.25134
y	-18.44823	17.22802	-1.22021
z	0.67355	-0.50921	0.16434
μ [Debye]			3.19407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79200046	Eh
Final Single Point Energy	-1531.8130469
Nuclear Repulsion	1600.19545833	Eh
Dispersion correction	-0.021046437	Eh

Report data

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