prosulfocarb_CONF108_water

Title:	prosulfocarb_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365960
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_CONF108_water
S	-0.170318	-0.601002	1.607451
O	-0.014920	1.818771	0.576336
N	-1.857762	0.659912	-0.026591
C	-2.397306	1.825633	-0.727107
C	-2.582902	-0.595644	-0.177440
C	-3.023630	2.861329	0.197593
C	-2.322768	-1.278455	-1.514825
C	-0.685968	0.797985	0.607832
C	-4.187154	2.327063	1.017624
C	-0.880488	-1.705727	-1.740986
C	1.599298	-0.228189	1.799297
C	2.383534	-0.560745	0.565906
C	2.822132	0.436169	-0.300552
C	2.671113	-1.890358	0.259408
C	3.529908	0.111548	-1.451782
C	3.380317	-2.215736	-0.886286
C	3.809328	-1.214109	-1.749471
H	-3.153873	1.458508	-1.421188
H	-1.618405	2.284042	-1.337962
H	-3.646559	-0.375712	-0.077389
H	-2.345488	-1.272222	0.642929
H	-2.264138	3.282462	0.858960
H	-3.366861	3.685410	-0.432940
H	-2.976458	-2.152995	-1.560754
H	-2.645307	-0.619294	-2.325572
H	-4.630274	3.118150	1.623368
H	-4.974018	1.922712	0.378124
H	-3.874679	1.536174	1.700837
H	-0.775615	-2.186952	-2.714075
H	-0.190829	-0.859868	-1.725734
H	-0.548700	-2.415330	-0.982929
H	1.724447	0.808958	2.104368
H	1.909502	-0.853204	2.638060
H	2.619829	1.474719	-0.073552
H	2.338573	-2.677714	0.925872
H	3.864320	0.898982	-2.114750
H	3.601122	-3.252438	-1.105475
H	4.363247	-1.467045	-2.644128

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	1.795076
S1	C11	1.818608
O2	C8	1.222007
N3	C8	1.339648
N3	C5	1.457739
N3	C4	1.463125
C4	H18	1.090377
C4	H19	1.090857
C4	C6	1.523161
C5	C7	1.523975
C5	H21	1.089554
C5	H20	1.090755
C6	H23	1.092927
C6	H22	1.091599
C6	C9	1.520421
C7	C10	1.521145
C7	H25	1.093543
C7	H24	1.092813
C9	H27	1.091611
C9	H28	1.090837
C9	H26	1.090459
C10	H29	1.090632
C10	H31	1.090078
C10	H30	1.091485
C11	C12	1.498957
C11	H32	1.088303
C11	H33	1.091052
C12	C13	1.391745
C12	C14	1.394458
C13	C15	1.389840
C13	H34	1.082147
C14	C16	1.386166
C14	H35	1.083830
C15	H36	1.082317
C15	C17	1.387105
C16	C17	1.390106
C16	H37	1.082381
C17	H38	1.082226

Solvation input


CPCM Dielectric	-0.02446633Eh
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	-1074.40964682	Eh
Nuclear Repulsion	1380.93556553	Eh
Electronic Energy	-2455.34521235	Eh
One Electron Energy	-4210.83837650	Eh
Two Electron Energy	1755.49316415	Eh
Potential Energy	-2144.96799747	Eh
Kinetic Energy	1070.55835065	Eh
Virial Ratio	2.00359746
Dispersion correction	-0.018958495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.64730	14.46261	-1.18469
y	1.81271	-2.80296	-0.99025
z	-7.47771	6.84497	-0.63273
μ [Debye]			4.24141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40964682	Eh
Final Single Point Energy	-1074.42860532
CPCM Dielectric	-0.02446633	Eh
Nuclear Repulsion	1380.93556553	Eh
Dispersion correction	-0.018958495	Eh

Report data

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