esprocarb_CONF25_gas

Title:	esprocarb_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/259213
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF25_gas
S	-0.480009	2.026161	-0.135987
O	0.199826	0.208987	1.637174
N	1.710857	0.511473	-0.036561
C	2.557694	-0.585906	0.438616
C	2.464448	-1.814757	-0.488332
C	3.988961	-0.109506	0.660955
C	3.155986	-3.018222	0.149511
C	1.017487	-2.163368	-0.825897
C	2.078973	1.191201	-1.267509
C	0.554450	0.760832	0.621869
C	2.710080	2.562376	-1.066139
C	-2.018932	1.702164	0.771966
C	-2.698302	0.437461	0.337188
C	-2.818324	-0.640195	1.205687
C	-3.218749	0.324328	-0.949583
C	-3.451189	-1.806880	0.799100
C	-3.847560	-0.839487	-1.358386
C	-3.965549	-1.911103	-0.483266
H	2.148590	-0.876950	1.406405
H	2.990743	-1.590140	-1.425218
H	4.004558	0.782330	1.286662
H	4.574424	-0.872705	1.171016
H	4.502151	0.120289	-0.275295
H	3.055783	-3.898379	-0.486270
H	4.222054	-2.858743	0.309056
H	2.705033	-3.260316	1.114514
H	0.518628	-1.378876	-1.394932
H	0.974674	-3.073139	-1.426163
H	0.428410	-2.333822	0.076884
H	2.776035	0.545629	-1.802502
H	1.204028	1.273590	-1.916923
H	2.037808	3.243481	-0.545878
H	3.633284	2.496870	-0.492069
H	2.947879	3.008019	-2.032619
H	-2.639807	2.574366	0.558272
H	-1.805850	1.702820	1.839330
H	-2.402953	-0.570552	2.202046
H	-3.119847	1.152942	-1.641189
H	-3.535200	-2.638389	1.486610
H	-4.246240	-0.912278	-2.361918
H	-4.455782	-2.821729	-0.801723

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	C12	1.815940
S1	C10	1.801530
O2	C10	1.208774
N3	C4	1.465321
N3	C9	1.453538
N3	C10	1.353879
C4	C5	1.542077
C4	C6	1.524768
C4	H19	1.090270
C5	C7	1.527546
C5	C8	1.526164
C5	H20	1.097814
C6	H23	1.092124
C6	H21	1.089552
C6	H22	1.088762
C7	H26	1.092336
C7	H24	1.090383
C7	H25	1.089674
C8	H29	1.091366
C8	H28	1.090796
C8	H27	1.089995
C9	C11	1.522815
C9	H31	1.092728
C9	H30	1.090356
C11	H34	1.090518
C11	H32	1.089277
C11	H33	1.089107
C12	C13	1.500016
C12	H35	1.091736
C12	H36	1.088426
C13	C15	1.392639
C13	C14	1.389258
C14	C16	1.388159
C14	H37	1.081718
C15	C17	1.384554
C15	H38	1.083837
C16	C18	1.385601
C16	H39	1.082190
C17	C18	1.388567
C17	H40	1.082276
C18	H41	1.082120

Total SCF energy

	Value	Units
Total Energy	-1113.71947241	Eh
Nuclear Repulsion	1524.85804549	Eh
Electronic Energy	-2638.57751790	Eh
One Electron Energy	-4549.77898589	Eh
Two Electron Energy	1911.20146799	Eh
Potential Energy	-2223.40540289	Eh
Kinetic Energy	1109.68593048	Eh
Virial Ratio	2.00363485
Dispersion correction	-0.020764050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.04577	-19.39659	0.64918
y	-9.13750	9.08224	-0.05526
z	-4.69667	3.99824	-0.69843
μ [Debye]			2.42778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71947241	Eh
Nuclear Repulsion	1524.85804549	Eh
Dispersion correction	-0.020764050	Eh

Report data

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