dimethenamid_CONF68_gas

Title:	dimethenamid_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368263
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_CONF68_gas
Cl	0.836958	2.317525	2.312788
S	2.514828	-0.140497	-1.636451
O	-1.893044	-1.676638	-1.741620
O	-2.364817	1.376794	1.268405
N	-0.734122	-0.012952	0.535592
C	-1.669695	-1.150565	0.586184
C	0.562691	-0.161942	-0.012633
C	-2.591490	-1.202820	-0.625423
C	-0.966374	-2.481481	0.801269
C	1.694999	-0.620462	0.741431
C	0.856147	0.143866	-1.314228
C	-1.217328	1.206204	0.916050
C	2.810989	-0.660726	-0.031915
C	1.677185	-0.995960	2.189463
C	-0.029115	0.702996	-2.373840
C	-0.252975	2.383348	0.899787
C	-2.688360	-1.769807	-2.886033
H	-2.317487	-0.965745	1.444538
H	-3.433226	-1.870748	-0.381154
H	-3.025565	-0.210927	-0.813150
H	-1.712028	-3.277133	0.805822
H	-0.460210	-2.509824	1.763337
H	-0.245914	-2.711482	0.018906
H	3.803539	-0.959201	0.267849
H	2.532667	-0.568990	2.711165
H	0.780723	-0.631300	2.686293
H	1.717574	-2.078133	2.320269
H	-1.011464	0.944370	-1.973885
H	0.391059	1.615885	-2.798640
H	-0.174712	-0.004324	-3.189741
H	0.368930	2.427069	0.009420
H	-0.840337	3.293787	0.981108
H	-3.097599	-0.797441	-3.191293
H	-3.533447	-2.457428	-2.749380
H	-2.068067	-2.150586	-3.696910

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	1.785738
S2	C11	1.713451
S2	C13	1.712567
O3	C8	1.399366
O3	C17	1.396742
O4	C12	1.212430
N5	C6	1.473777
N5	C12	1.365495
N5	C7	1.415794
C6	H18	1.091130
C6	C8	1.523295
C6	C9	1.520612
C7	C11	1.368862
C7	C10	1.435609
C8	H19	1.101959
C8	H20	1.098870
C9	H22	1.087465
C9	H21	1.090451
C9	H23	1.088143
C10	C14	1.496032
C10	C13	1.358352
C11	C15	1.489662
C12	C16	1.521811
C13	H24	1.078935
C14	H27	1.090798
C14	H26	1.087870
C14	H25	1.089186
C15	H29	1.091040
C15	H30	1.089585
C15	H28	1.087766
C16	H31	1.086936
C16	H32	1.086511
C17	H35	1.089623
C17	H34	1.098029
C17	H33	1.098251

Total SCF energy

	Value	Units
Total Energy	-1531.79116254	Eh
Nuclear Repulsion	1615.49872240	Eh
Electronic Energy	-3147.28988495	Eh
One Electron Energy	-5313.72802663	Eh
Two Electron Energy	2166.43814168	Eh
Potential Energy	-3059.25059443	Eh
Kinetic Energy	1527.45943189	Eh
Virial Ratio	2.00283591
Dispersion correction	-0.021856537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.69647	12.83201	0.13554
y	-15.46884	14.80643	-0.66241
z	-9.06942	8.12867	-0.94075
μ [Debye]			2.94474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79116254	Eh
Final Single Point Energy	-1531.81301908
Nuclear Repulsion	1615.4987224	Eh
Dispersion correction	-0.021856537	Eh

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