prosulfocarb_CONF220_gas

Title:	prosulfocarb_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366086
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF220_gas
S	-0.022727	-0.844847	1.258647
O	-0.119259	1.716295	0.605094
N	-1.959935	0.522266	0.057617
C	-2.620515	1.724189	-0.439711
C	-2.638409	-0.759867	-0.054357
C	-3.215699	2.598357	0.658558
C	-2.225188	-1.586900	-1.268452
C	-0.719175	0.665357	0.573316
C	-4.257923	1.887462	1.508943
C	-2.486890	-0.900466	-2.600389
C	1.663721	-0.272034	1.629633
C	2.606635	-0.480203	0.483851
C	3.291608	-1.683582	0.348402
C	2.800764	0.513810	-0.470850
C	4.149506	-1.895591	-0.719310
C	3.659255	0.303062	-1.538911
C	4.335053	-0.901160	-1.668275
H	-3.409582	1.399578	-1.119912
H	-1.913770	2.305307	-1.033012
H	-3.709475	-0.553483	-0.096091
H	-2.492371	-1.339067	0.860944
H	-2.412315	2.981702	1.289143
H	-3.666730	3.469678	0.175295
H	-1.168183	-1.846371	-1.186065
H	-2.776042	-2.530412	-1.225244
H	-3.829291	1.038782	2.043243
H	-4.677242	2.560145	2.256802
H	-5.087502	1.517063	0.902790
H	-2.209329	-1.549148	-3.430713
H	-3.541323	-0.645574	-2.724268
H	-1.905366	0.016206	-2.700820
H	1.605142	0.772921	1.929423
H	1.970610	-0.853344	2.499705
H	3.151501	-2.465667	1.085675
H	2.271284	1.452596	-0.377750
H	4.675620	-2.837023	-0.808687
H	3.802143	1.085578	-2.272686
H	5.005955	-1.062886	-2.501673

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	C8	1.798731
S1	C11	1.819300
O2	C8	1.210529
N3	C5	1.454899
N3	C4	1.458876
N3	C8	1.351261
C4	C6	1.524667
C4	H19	1.090501
C4	H18	1.091179
C5	H21	1.092966
C5	H20	1.091567
C5	C7	1.526028
C6	C9	1.521433
C6	H22	1.090879
C6	H23	1.093697
C7	H25	1.093399
C7	C10	1.521097
C7	H24	1.091500
C9	H26	1.090624
C9	H27	1.089782
C9	H28	1.092162
C10	H31	1.090204
C10	H30	1.091854
C10	H29	1.089618
C11	C12	1.498412
C11	H32	1.088686
C11	H33	1.090471
C12	C14	1.391834
C12	C13	1.391278
C13	C15	1.385982
C13	H34	1.083909
C14	C16	1.386426
C14	H35	1.081821
C15	H36	1.082164
C15	C17	1.387031
C16	H37	1.082208
C16	C17	1.386935
C17	H38	1.082043

Total SCF energy

	Value	Units
Total Energy	-1074.40288889	Eh
Nuclear Repulsion	1355.03738732	Eh
Electronic Energy	-2429.44027621	Eh
One Electron Energy	-4158.17886993	Eh
Two Electron Energy	1728.73859372	Eh
Potential Energy	-2144.99208688	Eh
Kinetic Energy	1070.58919799	Eh
Virial Ratio	2.00356224
Dispersion correction	-0.017193320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.19689	18.42331	-0.77357
y	2.69740	-3.15307	-0.45567
z	-6.19061	5.87713	-0.31347
μ [Debye]			2.41713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40288889	Eh
Final Single Point Energy	-1074.42008221
Nuclear Repulsion	1355.03738732	Eh
Dispersion correction	-0.017193320	Eh

Report data

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