PROSULFOCARB_3

Title:	PROSULFOCARB_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285541
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_3
S	-0.056243	-1.725507	0.319285
O	0.263972	0.648949	-0.890705
N	-1.770381	0.245596	-0.094121
C	-2.184572	1.593072	-0.529885
C	-2.794954	-0.591047	0.546657
C	-1.935325	2.643046	0.544458
C	-3.588162	-1.413596	-0.459769
C	-0.546845	-0.162657	-0.268071
C	-2.414093	4.016251	0.093489
C	-4.661828	-2.242962	0.231199
C	1.582987	-1.967859	-0.435539
C	2.617632	-0.913163	-0.134623
C	2.936696	-0.562109	1.177207
C	3.277949	-0.284930	-1.188582
C	3.896417	0.401499	1.424589
C	4.240696	0.685660	-0.935688
C	4.547667	1.029639	0.368577
H	-3.245788	1.521124	-0.767306
H	-1.658966	1.841542	-1.448904
H	-3.447363	0.089925	1.093821
H	-2.322315	-1.230200	1.292874
H	-2.447121	2.350332	1.464650
H	-0.867479	2.672577	0.771579
H	-4.043441	-0.744541	-1.193679
H	-2.903811	-2.064482	-1.008786
H	-3.484495	4.015178	-0.117576
H	-2.230781	4.760292	0.866648
H	-1.894207	4.340651	-0.809060
H	-5.370258	-1.610204	0.767815
H	-5.224466	-2.825320	-0.496147
H	-4.224888	-2.940436	0.947515
H	1.868049	-2.934645	-0.016622
H	1.450531	-2.107522	-1.507024
H	2.433083	-1.046546	2.005415
H	3.053999	-0.565705	-2.211988
H	4.142853	0.663826	2.444923
H	4.750572	1.163476	-1.761522
H	5.297505	1.783582	0.567949
H	1.201511	0.385149	-0.826084

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	1.820870
S1	C8	1.740166
O2	C8	1.305298
O2	H39	0.976087
N3	C4	1.475512
N3	C5	1.469802
N3	C8	1.301526
C4	C6	1.522755
C4	H18	1.089828
C4	H19	1.087472
C5	C7	1.522714
C5	H20	1.090298
C5	H21	1.090295
C6	C9	1.522591
C6	H22	1.092872
C6	H23	1.092131
C7	C10	1.522512
C7	H24	1.092491
C7	H25	1.092432
C9	H26	1.091013
C9	H28	1.090922
C9	H27	1.088566
C10	H31	1.091098
C10	H29	1.090969
C10	H30	1.088455
C11	C12	1.507788
C11	H32	1.091525
C11	H33	1.088637
C12	C13	1.394969
C12	C14	1.393386
C13	C15	1.382318
C13	H34	1.083621
C14	C16	1.390281
C14	H35	1.084596
C15	C17	1.390629
C15	H36	1.081955
C16	C17	1.383351
C16	H37	1.081796
C17	H38	1.081867

Total SCF energy

	Value	Units
Total Energy	-1074.77380919	Eh
Nuclear Repulsion	1362.19382628	Eh
Electronic Energy	-2436.96763547	Eh
One Electron Energy	-4152.58951051	Eh
Two Electron Energy	1715.62187503	Eh
Potential Energy	-2145.69328411	Eh
Kinetic Energy	1070.91947492	Eh
Virial Ratio	2.00359909
Dispersion correction	-0.016881144	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.46175	19.05219	-0.40956
y	7.69651	-7.80197	-0.10546
z	0.03688	-0.19053	-0.15365
μ [Debye]			1.14372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.77380919	Eh
Final Single Point Energy	-1074.79069958
Nuclear Repulsion	1362.19382628	Eh
Zero point vibrational energy	0.34358554	Eh
Dispersion correction	-0.016881144	Eh


Total enthalpy	-1074.4276793	Eh
Final Gibbs free energy	-1074.49198236	Eh

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