esprocarb_CONF93_gas

Title:	esprocarb_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368071
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF93_gas
S	-0.402691	2.221241	-0.530850
O	0.468114	0.032002	-1.702994
N	1.743898	0.738220	0.034549
C	2.661723	-0.407649	-0.035708
C	1.973685	-1.784771	0.046973
C	3.594738	-0.264270	-1.235391
C	3.018109	-2.863669	0.332372
C	0.887050	-1.836067	1.115374
C	2.048724	1.772614	1.009526
C	0.703866	0.819548	-0.817396
C	1.457383	1.511794	2.384437
C	-1.885108	1.523244	-1.316549
C	-2.438975	0.362615	-0.543515
C	-2.923551	0.544766	0.749812
C	-2.460217	-0.913233	-1.092749
C	-3.421075	-0.523845	1.475807
C	-2.961214	-1.985834	-0.367427
C	-3.440150	-1.795750	0.918498
H	3.266541	-0.321422	0.874065
H	1.515850	-2.005486	-0.918196
H	3.050128	-0.382606	-2.170733
H	4.066897	0.719013	-1.238650
H	4.392705	-1.005078	-1.209305
H	3.777775	-2.933811	-0.445853
H	3.528439	-2.683421	1.282249
H	2.542119	-3.842431	0.401329
H	1.290995	-1.606886	2.104672
H	0.060048	-1.154226	0.922052
H	0.460142	-2.838474	1.165892
H	3.136815	1.850034	1.073309
H	1.720215	2.743986	0.637039
H	1.706440	2.327412	3.063895
H	0.372647	1.431576	2.329294
H	1.844319	0.588986	2.816692
H	-1.654715	1.254080	-2.345691
H	-2.591163	2.355676	-1.340631
H	-2.897596	1.532030	1.196059
H	-2.070113	-1.071733	-2.089205
H	-3.793451	-0.365644	2.479558
H	-2.967947	-2.973972	-0.808496
H	-3.825969	-2.632461	1.485929

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	1.808679
S1	C12	1.817163
O2	C10	1.208342
N3	C9	1.453778
N3	C4	1.469814
N3	C10	1.346882
C4	H19	1.095868
C4	C5	1.541654
C4	C6	1.526537
C5	C8	1.524758
C5	C7	1.528494
C5	H20	1.090816
C6	H22	1.090775
C6	H21	1.088792
C6	H23	1.089141
C7	H25	1.093249
C7	H26	1.090549
C7	H24	1.089792
C8	H27	1.092889
C8	H28	1.089134
C8	H29	1.090698
C9	H30	1.092705
C9	C11	1.519240
C9	H31	1.090976
C11	H34	1.090018
C11	H32	1.090379
C11	H33	1.089095
C12	C13	1.500470
C12	H35	1.088422
C12	H36	1.091804
C13	C14	1.393086
C13	C15	1.389207
C14	H37	1.083744
C14	C16	1.384387
C15	C17	1.388367
C15	H38	1.081771
C16	H39	1.082223
C16	C18	1.388776
C17	C18	1.385321
C17	H40	1.082129
C18	H41	1.082090

Total SCF energy

	Value	Units
Total Energy	-1113.71697654	Eh
Nuclear Repulsion	1557.35564459	Eh
Electronic Energy	-2671.07262114	Eh
One Electron Energy	-4614.84474868	Eh
Two Electron Energy	1943.77212755	Eh
Potential Energy	-2223.40917234	Eh
Kinetic Energy	1109.69219579	Eh
Virial Ratio	2.00362693
Dispersion correction	-0.022730601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.08995	-15.62605	0.46390
y	-10.45963	10.55233	0.09271
z	8.92048	-8.17910	0.74138
μ [Debye]			2.23540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71697654	Eh
Final Single Point Energy	-1113.73970714
Nuclear Repulsion	1557.35564459	Eh
Dispersion correction	-0.022730601	Eh

Report data

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