prosulfocarb_CONF66_water

Title:	prosulfocarb_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365874
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_CONF66_water
S	-0.027042	-0.191862	-1.779448
O	-0.046723	1.867663	-0.131865
N	-1.887526	0.562152	-0.025882
C	-2.527409	1.473406	0.918735
C	-2.633975	-0.639902	-0.372114
C	-3.282163	2.608683	0.241635
C	-2.546669	-1.734549	0.684053
C	-0.676428	0.886358	-0.498344
C	-3.932083	3.524200	1.267745
C	-1.154538	-2.309658	0.891728
C	1.734265	0.263374	-1.736622
C	2.468807	-0.414295	-0.619294
C	2.764348	0.257550	0.563767
C	2.850989	-1.749373	-0.746424
C	3.421425	-0.393574	1.600735
C	3.509233	-2.399818	0.286216
C	3.793967	-1.723406	1.466607
H	-1.782579	1.870519	1.609336
H	-3.218500	0.884955	1.524117
H	-2.308850	-1.025864	-1.338408
H	-3.675853	-0.346223	-0.513971
H	-2.597959	3.182426	-0.387864
H	-4.044923	2.191098	-0.420957
H	-2.936310	-1.356389	1.633011
H	-3.229769	-2.529384	0.375275
H	-4.490928	4.326066	0.785140
H	-4.628574	2.977025	1.905751
H	-3.185720	3.986858	1.916054
H	-0.440296	-1.551908	1.218333
H	-1.172965	-3.086116	1.657502
H	-0.763935	-2.756243	-0.022952
H	2.113666	-0.065188	-2.704937
H	1.830769	1.346964	-1.702554
H	2.485702	1.296956	0.677220
H	2.631926	-2.283153	-1.664189
H	3.643399	0.142142	2.514774
H	3.805076	-3.434383	0.168120
H	4.307128	-2.229732	2.273813

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	1.795964
S1	C11	1.819691
O2	C8	1.222209
N3	C5	1.456707
N3	C4	1.460183
N3	C8	1.339809
C4	H19	1.091040
C4	H18	1.090596
C4	C6	1.522160
C5	H20	1.090136
C5	H21	1.091733
C5	C7	1.523602
C6	H22	1.092513
C6	H23	1.093256
C6	C9	1.521009
C7	H25	1.092580
C7	H24	1.093319
C7	C10	1.520496
C9	H28	1.091519
C9	H27	1.091582
C9	H26	1.090048
C10	H31	1.090252
C10	H30	1.090705
C10	H29	1.091328
C11	H33	1.088412
C11	H32	1.090657
C11	C12	1.499069
C12	C14	1.394510
C12	C13	1.392248
C13	H34	1.082072
C13	C15	1.389610
C14	C16	1.386618
C14	H35	1.084067
C15	C17	1.387527
C15	H36	1.082465
C16	C17	1.389939
C16	H37	1.082495
C17	H38	1.082258

Solvation input


CPCM Dielectric	-0.02464888Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.41129472	Eh
Nuclear Repulsion	1362.17013811	Eh
Electronic Energy	-2436.58143283	Eh
One Electron Energy	-4173.26801225	Eh
Two Electron Energy	1736.68657942	Eh
Potential Energy	-2144.95678839	Eh
Kinetic Energy	1070.54549367	Eh
Virial Ratio	2.00361106
Dispersion correction	-0.017719624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.55179	15.30471	-1.24708
y	1.09616	-2.22050	-1.12435
z	9.16182	-9.00858	0.15324
μ [Debye]			4.28566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41129472	Eh
Final Single Point Energy	-1074.42901435
CPCM Dielectric	-0.02464888	Eh
Nuclear Repulsion	1362.17013811	Eh
Dispersion correction	-0.017719624	Eh

Report data

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