dimepiperate_CONF9_gas

Title:	dimepiperate_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368393
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
dimepiperate_CONF9_gas
S	0.020883	-1.715259	-0.401275
O	0.223825	-0.132085	1.701391
N	2.187531	-0.611650	0.679808
C	3.897226	1.269153	-0.663993
C	3.176939	0.155277	-1.420524
C	3.167022	1.626569	0.628366
C	2.912950	-1.033023	-0.503491
C	2.908167	0.378982	1.466078
C	-1.761066	-1.348339	-0.088413
C	0.838829	-0.686176	0.823249
C	-2.016960	0.146274	-0.179745
C	-2.476906	-2.059292	-1.244920
C	-2.207274	-1.989649	1.220771
C	-2.700382	0.836189	0.813363
C	-1.607240	0.856940	-1.307733
C	-2.974008	2.191006	0.683914
C	-1.875796	2.208390	-1.439688
C	-2.564966	2.884108	-0.442216
H	4.914024	0.939726	-0.423258
H	4.002668	2.151178	-1.298558
H	2.219490	0.517464	-1.807329
H	3.766884	-0.168088	-2.281357
H	3.749340	2.345203	1.209521
H	2.208883	2.103360	0.402608
H	2.379719	-1.825168	-1.025877
H	3.860695	-1.470906	-0.173987
H	3.856383	-0.067266	1.783387
H	2.339534	0.611029	2.362321
H	-3.551476	-1.898220	-1.150183
H	-2.292856	-3.134516	-1.220997
H	-2.170415	-1.683453	-2.220033
H	-3.289774	-1.899294	1.336941
H	-1.725886	-1.542800	2.085970
H	-1.967850	-3.052366	1.208671
H	-3.015958	0.327437	1.712895
H	-1.051307	0.350513	-2.087366
H	-3.502867	2.705367	1.475839
H	-1.543205	2.736747	-2.323989
H	-2.775398	3.940839	-0.541677

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.796526
S1	C9	1.846038
O2	C10	1.206806
N3	C10	1.358354
N3	C7	1.450512
N3	C8	1.455640
C4	C5	1.527047
C4	H20	1.091677
C4	H19	1.095607
C4	C6	1.526806
C5	H21	1.094306
C5	C7	1.524040
C5	H22	1.092535
C6	H24	1.093767
C6	H23	1.092369
C6	C8	1.524874
C7	H26	1.094776
C7	H25	1.088447
C8	H28	1.086481
C8	H27	1.094959
C9	C11	1.519109
C9	C13	1.524580
C9	C12	1.534728
C11	C14	1.388997
C11	C15	1.394731
C12	H30	1.091125
C12	H29	1.090697
C12	H31	1.089053
C13	H34	1.089421
C13	H32	1.092459
C13	H33	1.086268
C14	C16	1.388221
C14	H35	1.080544
C15	H36	1.083216
C15	C17	1.384179
C16	C18	1.384151
C16	H37	1.082314
C17	C18	1.387984
C17	H38	1.082481
C18	H39	1.082060

Total SCF energy

	Value	Units
Total Energy	-1112.51199435	Eh
Nuclear Repulsion	1531.88775265	Eh
Electronic Energy	-2644.39974700	Eh
One Electron Energy	-4562.76570374	Eh
Two Electron Energy	1918.36595674	Eh
Potential Energy	-2221.04614085	Eh
Kinetic Energy	1108.53414649	Eh
Virial Ratio	2.00358839
Dispersion correction	-0.019353807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.88584	-5.17574	0.71010
y	1.78660	-1.73546	0.05114
z	-2.82665	2.28418	-0.54246
μ [Debye]			2.27505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.51199435	Eh
Final Single Point Energy	-1112.53134816
Nuclear Repulsion	1531.88775265	Eh
Dispersion correction	-0.019353807	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License