prosulfocarb_CONF103_water

Title:	prosulfocarb_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365962
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_CONF103_water
S	-0.252313	-1.361380	1.283892
O	-0.311282	1.223411	1.795488
N	-2.125351	0.420659	0.692301
C	-2.788774	1.723091	0.686484
C	-2.740765	-0.654191	-0.078379
C	-2.632759	2.514507	-0.605237
C	-2.180364	-0.841909	-1.483153
C	-0.918577	0.304780	1.267893
C	-1.194127	2.813746	-0.992055
C	-2.826220	-2.035617	-2.167569
C	1.479009	-1.029862	1.736281
C	2.305960	-0.617088	0.556287
C	2.619618	0.718887	0.323905
C	2.762828	-1.578596	-0.343231
C	3.366740	1.085823	-0.788559
C	3.511499	-1.214472	-1.451874
C	3.812446	0.122139	-1.680961
H	-2.416368	2.305523	1.527009
H	-3.848880	1.545414	0.876524
H	-3.806096	-0.427296	-0.137559
H	-2.679300	-1.592161	0.479906
H	-3.138980	1.995833	-1.422600
H	-3.177581	3.451536	-0.464025
H	-2.354460	0.060462	-2.072305
H	-1.099003	-0.984164	-1.435707
H	-0.623236	1.903057	-1.182378
H	-1.159031	3.410922	-1.904035
H	-0.677022	3.375122	-0.212638
H	-2.445438	-2.162007	-3.180924
H	-2.627240	-2.960261	-1.622692
H	-3.909299	-1.919025	-2.235461
H	1.509008	-0.299385	2.542067
H	1.831883	-1.977907	2.144407
H	2.287975	1.479954	1.017214
H	2.532736	-2.623337	-0.171854
H	3.602350	2.128672	-0.954508
H	3.862853	-1.974458	-2.137072
H	4.395106	0.408444	-2.546834

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	1.794506
S1	C11	1.819900
O2	C8	1.221084
N3	C8	1.342027
N3	C4	1.461675
N3	C5	1.458761
C4	H18	1.088299
C4	H19	1.091563
C4	C6	1.522900
C5	C7	1.524033
C5	H21	1.093274
C5	H20	1.090832
C6	H23	1.093067
C6	C9	1.519485
C6	H22	1.092412
C7	H24	1.091642
C7	H25	1.091709
C7	C10	1.520031
C9	H27	1.090669
C9	H28	1.090886
C9	H26	1.091556
C10	H30	1.091536
C10	H31	1.091450
C10	H29	1.089889
C11	C12	1.498872
C11	H32	1.088020
C11	H33	1.090814
C12	C14	1.393685
C12	C13	1.391838
C13	H34	1.081613
C13	C15	1.389392
C14	C16	1.386428
C14	H35	1.083419
C15	C17	1.386983
C15	H36	1.081936
C16	C17	1.389093
C16	H37	1.081908
C17	H38	1.082220

Solvation input


CPCM Dielectric	-0.02434658Eh
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	-1074.41142255	Eh
Nuclear Repulsion	1379.00615036	Eh
Electronic Energy	-2453.41757290	Eh
One Electron Energy	-4206.91923932	Eh
Two Electron Energy	1753.50166641	Eh
Potential Energy	-2144.97957228	Eh
Kinetic Energy	1070.56814974	Eh
Virial Ratio	2.00358994
Dispersion correction	-0.018283546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.93663	11.83929	-1.09734
y	4.67085	-5.24348	-0.57263
z	-12.76779	11.68686	-1.08093
μ [Debye]			4.17696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41142255	Eh
Final Single Point Energy	-1074.42970609
CPCM Dielectric	-0.02434658	Eh
Nuclear Repulsion	1379.00615036	Eh
Dispersion correction	-0.018283546	Eh

Report data

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