PROSULFOCARB_2

Title:	PROSULFOCARB_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285542
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H22NOS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
PROSULFOCARB_2
S	-0.451898	0.141606	0.025113
O	1.201600	-1.741459	-0.912109
N	2.196747	0.065624	-0.081099
C	3.507020	-0.527499	-0.411627
C	2.204948	1.387982	0.560818
C	4.043574	-1.399189	0.715843
C	2.212727	2.527777	-0.449676
C	1.088963	-0.559947	-0.347150
C	5.424412	-1.944912	0.378150
C	2.253987	3.880102	0.248625
C	-1.623017	-1.169054	-0.473581
C	-3.005317	-0.660277	-0.160059
C	-3.712614	0.067006	-1.110598
C	-3.569853	-0.901426	1.087396
C	-4.979629	0.543816	-0.816977
C	-4.837076	-0.423899	1.378602
C	-5.541481	0.298911	0.427184
H	4.175897	0.309882	-0.609460
H	3.411265	-1.095530	-1.334410
H	3.095472	1.418823	1.189062
H	1.347276	1.460453	1.231047
H	4.086866	-0.814482	1.638061
H	3.346998	-2.221077	0.894471
H	3.076224	2.419306	-1.110111
H	1.323653	2.456771	-1.080711
H	6.142909	-1.139215	0.220462
H	5.799504	-2.568109	1.187941
H	5.400076	-2.555168	-0.525780
H	3.148373	3.982435	0.864888
H	2.261020	4.688214	-0.480453
H	1.384377	4.021776	0.892117
H	-1.522016	-1.350420	-1.544829
H	-1.409984	-2.073363	0.097488
H	-3.278071	0.255851	-2.085651
H	-3.023366	-1.469548	1.831526
H	-5.530300	1.102594	-1.561911
H	-5.276552	-0.620288	2.347466
H	-6.532683	0.668526	0.654365
H	0.347919	-2.137234	-1.109614

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C11	1.827032
S1	C8	1.733496
O2	C8	1.314472
O2	H39	0.961466
N3	C4	1.475757
N3	C5	1.469951
N3	C8	1.299734
C4	C6	1.522801
C4	H18	1.089835
C4	H19	1.087822
C5	C7	1.523250
C5	H21	1.090899
C5	H20	1.090264
C6	C9	1.522683
C6	H22	1.092814
C6	H23	1.092074
C7	C10	1.522534
C7	H25	1.092566
C7	H24	1.092505
C9	H26	1.090986
C9	H28	1.090914
C9	H27	1.088499
C10	H31	1.091043
C10	H29	1.090953
C10	H30	1.088416
C11	C12	1.505956
C11	H32	1.091177
C11	H33	1.090540
C12	C14	1.390323
C12	C13	1.390228
C13	C15	1.385239
C13	H34	1.084075
C14	C16	1.385167
C14	H35	1.084039
C15	C17	1.386936
C15	H36	1.081849
C16	C17	1.387024
C16	H37	1.081853
C17	H38	1.081993

Total SCF energy

	Value	Units
Total Energy	-1074.76801718	Eh
Nuclear Repulsion	1319.58583074	Eh
Electronic Energy	-2394.35384792	Eh
One Electron Energy	-4067.67304803	Eh
Two Electron Energy	1673.31920011	Eh
Potential Energy	-2145.68359933	Eh
Kinetic Energy	1070.91558215	Eh
Virial Ratio	2.00359733
Dispersion correction	-0.015364552	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.18954	-20.93354	1.25600
y	4.75928	-5.19313	-0.43385
z	1.57132	-1.86085	-0.28953
μ [Debye]			3.45684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.76801718	Eh
Final Single Point Energy	-1074.78340597
Nuclear Repulsion	1319.58583074	Eh
Zero point vibrational energy	0.34321251	Eh
Dispersion correction	-0.015364552	Eh


Total enthalpy	-1074.42032909	Eh
Final Gibbs free energy	-1074.485935	Eh

Report data

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