prosulfocarb_CONF86_gas

Title:	prosulfocarb_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366051
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_CONF86_gas
S	0.091661	0.299992	-1.652986
O	-0.098846	1.875724	0.454537
N	-1.917014	0.589340	0.088144
C	-2.612038	1.226537	1.201060
C	-2.561327	-0.550644	-0.539673
C	-3.173309	2.603671	0.865130
C	-2.484256	-1.828902	0.292192
C	-0.670670	1.027683	-0.192654
C	-4.155518	2.599202	-0.296279
C	-1.069605	-2.316751	0.565751
C	1.825175	0.752300	-1.333051
C	2.501880	-0.229589	-0.424942
C	3.071630	-1.387690	-0.945157
C	2.547881	-0.019027	0.950013
C	3.671162	-2.319184	-0.112925
C	3.144746	-0.952607	1.784518
C	3.706979	-2.105037	1.257318
H	-1.943262	1.297745	2.059907
H	-3.427669	0.561587	1.492268
H	-2.130457	-0.725969	-1.525097
H	-3.607020	-0.288577	-0.716802
H	-3.667145	2.983301	1.763933
H	-2.349546	3.287864	0.658176
H	-3.012657	-1.680426	1.238549
H	-3.046164	-2.599214	-0.242913
H	-4.547557	3.599263	-0.479469
H	-3.681839	2.265046	-1.219962
H	-5.008040	1.945544	-0.100871
H	-1.089189	-3.245268	1.136047
H	-0.520459	-2.502343	-0.356554
H	-0.491799	-1.594956	1.143192
H	2.294007	0.766374	-2.317452
H	1.846081	1.766146	-0.937433
H	3.043920	-1.564126	-2.014129
H	2.108329	0.876755	1.367768
H	4.113117	-3.212485	-0.534533
H	3.172946	-0.775306	2.851758
H	4.174936	-2.830755	1.909355

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	1.800903
S1	C11	1.819893
O2	C8	1.210377
N3	C8	1.350691
N3	C4	1.458650
N3	C5	1.452190
C4	H18	1.090848
C4	C6	1.524589
C4	H19	1.091886
C5	C7	1.527050
C5	H20	1.089701
C5	H21	1.092487
C6	H23	1.090658
C6	H22	1.093545
C6	C9	1.521061
C7	H24	1.094004
C7	C10	1.521206
C7	H25	1.093370
C9	H27	1.090515
C9	H26	1.089667
C9	H28	1.091901
C10	H29	1.089846
C10	H31	1.090085
C10	H30	1.089336
C11	C12	1.498899
C11	H33	1.088501
C11	H32	1.090434
C12	C14	1.391745
C12	C13	1.391559
C13	C15	1.385543
C13	H34	1.083789
C14	H35	1.081735
C14	C16	1.387162
C15	C17	1.387338
C15	H36	1.082157
C16	H37	1.082235
C16	C17	1.386413
C17	H38	1.082036

Total SCF energy

	Value	Units
Total Energy	-1074.40194404	Eh
Nuclear Repulsion	1377.54658436	Eh
Electronic Energy	-2451.94852841	Eh
One Electron Energy	-4203.25130108	Eh
Two Electron Energy	1751.30277267	Eh
Potential Energy	-2144.99390453	Eh
Kinetic Energy	1070.59196049	Eh
Virial Ratio	2.00355876
Dispersion correction	-0.018712344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.80683	16.08222	-0.72461
y	-1.87017	1.22963	-0.64053
z	5.09737	-5.06819	0.02918
μ [Debye]			2.45937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40194404	Eh
Final Single Point Energy	-1074.42065639
Nuclear Repulsion	1377.54658436	Eh
Dispersion correction	-0.018712344	Eh

Report data

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