esprocarb_CONF81_gas

Title:	esprocarb_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368077
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_CONF81_gas
S	-0.459284	1.857955	0.363005
O	0.499662	0.300792	-1.542687
N	1.912750	0.671620	0.189511
C	2.958420	-0.215583	-0.342660
C	2.498751	-1.660058	-0.619759
C	3.655578	0.438022	-1.533205
C	3.718529	-2.562128	-0.805856
C	1.622802	-2.217726	0.496586
C	2.243837	1.433847	1.383295
C	0.751212	0.820472	-0.478650
C	1.940138	0.705838	2.681657
C	-1.893513	1.610674	-0.728782
C	-2.749777	0.453343	-0.312117
C	-2.504090	-0.830592	-0.791080
C	-3.805924	0.647726	0.572209
C	-3.299633	-1.892982	-0.390596
C	-4.602455	-0.413678	0.972699
C	-4.350638	-1.689499	0.491631
H	3.685997	-0.287032	0.473633
H	1.924955	-1.673183	-1.547514
H	4.548826	-0.114274	-1.822191
H	2.993703	0.489906	-2.395983
H	3.970211	1.452412	-1.284384
H	4.341988	-2.263419	-1.648120
H	4.347648	-2.572457	0.088085
H	3.404823	-3.589767	-0.992734
H	0.690819	-1.669284	0.621644
H	1.357669	-3.253928	0.283307
H	2.146660	-2.210313	1.455370
H	3.307155	1.678962	1.328831
H	1.730607	2.396342	1.361892
H	2.501464	-0.225587	2.757394
H	2.212137	1.327731	3.534866
H	0.879659	0.470828	2.757981
H	-1.523676	1.501753	-1.747196
H	-2.450363	2.546750	-0.674515
H	-1.685078	-0.995596	-1.478037
H	-4.009044	1.642159	0.952029
H	-3.098648	-2.885115	-0.772880
H	-5.421445	-0.243203	1.659181
H	-4.972091	-2.519823	0.799961

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	1.802791
S1	C12	1.819384
O2	C10	1.210586
N3	C9	1.454555
N3	C4	1.470973
N3	C10	1.348246
C4	H19	1.095814
C4	C5	1.540970
C4	C6	1.526639
C5	C8	1.524633
C5	H20	1.090937
C5	C7	1.528470
C6	H21	1.089236
C6	H23	1.090822
C6	H22	1.088649
C7	H26	1.090586
C7	H24	1.089650
C7	H25	1.093173
C8	H29	1.092588
C8	H27	1.088586
C8	H28	1.090641
C9	H30	1.092563
C9	H31	1.090990
C9	C11	1.519202
C11	H33	1.090275
C11	H32	1.090126
C11	H34	1.088885
C12	C13	1.498737
C12	H35	1.088949
C12	H36	1.090534
C13	C15	1.391138
C13	C14	1.392213
C14	H37	1.081627
C14	C16	1.386344
C15	H38	1.083706
C15	C17	1.386157
C16	C18	1.387206
C16	H39	1.082065
C17	C18	1.386563
C17	H40	1.082157
C18	H41	1.081993

Total SCF energy

	Value	Units
Total Energy	-1113.71921835	Eh
Nuclear Repulsion	1514.53924909	Eh
Electronic Energy	-2628.25846744	Eh
One Electron Energy	-4529.07887833	Eh
Two Electron Energy	1900.82041089	Eh
Potential Energy	-2223.40529918	Eh
Kinetic Energy	1109.68608084	Eh
Virial Ratio	2.00363449
Dispersion correction	-0.020648336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.00852	-19.39391	0.61462
y	-10.21362	10.29004	0.07642
z	3.40812	-2.78096	0.62716
μ [Debye]			2.24042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71921835	Eh
Final Single Point Energy	-1113.73986668
Nuclear Repulsion	1514.53924909	Eh
Dispersion correction	-0.020648336	Eh

Report data

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