dimethenamid_CONF7_gas

Title:	dimethenamid_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368262
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_CONF7_gas
Cl	0.116410	3.135233	0.018935
S	3.102403	-0.296297	-1.076484
O	-3.332912	-1.714447	-1.362315
O	-2.131807	1.024497	1.479805
N	-0.497306	-0.156005	0.448915
C	-1.449860	-1.232668	0.120904
C	0.876013	-0.287018	0.139777
C	-2.255769	-0.850682	-1.129690
C	-0.774142	-2.580066	-0.061086
C	1.828563	-0.799463	1.083021
C	1.419516	0.036571	-1.071380
C	-0.976107	0.924659	1.131870
C	3.073460	-0.852915	0.544534
C	1.488298	-1.182371	2.486205
C	0.755588	0.596725	-2.280511
C	0.008978	2.045515	1.430358
C	-4.470602	-1.435199	-0.590582
H	-2.134045	-1.301656	0.969343
H	-2.594884	0.190507	-1.048654
H	-1.606924	-0.920269	-2.007021
H	-0.263289	-2.912387	0.841636
H	-0.050340	-2.575356	-0.876652
H	-1.535765	-3.321368	-0.298594
H	3.980303	-1.189662	1.022200
H	1.107454	-0.333659	3.058391
H	0.719161	-1.954231	2.522341
H	2.362753	-1.561495	3.012048
H	0.613594	-0.164623	-3.049465
H	-0.217152	1.009414	-2.025636
H	1.344067	1.402678	-2.717625
H	-0.381100	2.624343	2.263448
H	1.017546	1.707794	1.656089
H	-4.314840	-1.587496	0.483272
H	-5.260237	-2.111045	-0.916749
H	-4.816998	-0.404398	-0.730235

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	1.786377
S2	C11	1.715499
S2	C13	1.714165
O3	C17	1.402815
O3	C8	1.400158
O4	C12	1.211061
N5	C6	1.474501
N5	C12	1.365105
N5	C7	1.413767
C6	C8	1.536030
C6	C9	1.518287
C6	H18	1.092116
C7	C11	1.366385
C7	C10	1.435152
C8	H20	1.093413
C8	H19	1.098017
C9	H21	1.089181
C9	H23	1.089040
C9	H22	1.090440
C10	C14	1.493762
C10	C13	1.357422
C11	C15	1.488815
C12	C16	1.521777
C13	H24	1.078855
C14	H25	1.092131
C14	H27	1.088539
C14	H26	1.090250
C15	H29	1.086967
C15	H30	1.089466
C15	H28	1.091377
C16	H32	1.087299
C16	H31	1.086849
C17	H34	1.089347
C17	H33	1.095727
C17	H35	1.096378

Total SCF energy

	Value	Units
Total Energy	-1531.79168640	Eh
Nuclear Repulsion	1593.81856725	Eh
Electronic Energy	-3125.61025365	Eh
One Electron Energy	-5269.94018824	Eh
Two Electron Energy	2144.32993459	Eh
Potential Energy	-3059.25341671	Eh
Kinetic Energy	1527.46173031	Eh
Virial Ratio	2.00283474
Dispersion correction	-0.021365907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.12875	12.04566	0.91691
y	-17.20531	16.59525	-0.61006
z	2.13824	-1.80644	0.33181
μ [Debye]			2.92361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.7916864	Eh
Final Single Point Energy	-1531.81305231
Nuclear Repulsion	1593.81856725	Eh
Dispersion correction	-0.021365907	Eh

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