prosulfocarb_CONF200_water

Title:	prosulfocarb_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365925
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_CONF200_water
S	0.182633	0.932210	1.748644
O	-0.058421	1.887458	-0.689081
N	-1.719259	0.483197	-0.094331
C	-2.427293	-0.328924	0.883948
C	-2.276407	0.525268	-1.446743
C	-3.638563	0.373796	1.481122
C	-1.445216	-0.239989	-2.473609
C	-0.590651	1.162259	0.137196
C	-3.298650	1.620008	2.282411
C	-1.085056	-1.654616	-2.050457
C	1.924730	1.024898	1.215292
C	2.291064	-0.091940	0.284318
C	2.356842	-1.404933	0.748695
C	2.546533	0.156103	-1.060971
C	2.669705	-2.444838	-0.112612
C	2.852669	-0.886127	-1.927884
C	2.913532	-2.188990	-1.457154
H	-1.740086	-0.631837	1.673682
H	-2.742812	-1.247228	0.387072
H	-2.413296	1.559710	-1.765553
H	-3.272866	0.087832	-1.386724
H	-4.345160	0.623497	0.684611
H	-4.147871	-0.349974	2.121911
H	-2.030676	-0.268030	-3.395353
H	-0.534690	0.310704	-2.710995
H	-2.640207	1.389912	3.122015
H	-2.807472	2.379557	1.672142
H	-4.202050	2.074318	2.691163
H	-1.973608	-2.247584	-1.828310
H	-0.539248	-2.165578	-2.844421
H	-0.447143	-1.665493	-1.165090
H	2.131096	2.003078	0.784285
H	2.482968	0.956226	2.151318
H	2.161940	-1.614725	1.793744
H	2.513896	1.170785	-1.435423
H	2.724481	-3.457645	0.264558
H	3.046631	-0.675613	-2.971638
H	3.153019	-3.001303	-2.130891

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	C11	1.824269
S1	C8	1.802125
O2	C8	1.221440
N3	C8	1.337343
N3	C5	1.463285
N3	C4	1.455295
C4	C6	1.522369
C4	H18	1.089812
C4	H19	1.090743
C5	H20	1.091077
C5	H21	1.089900
C5	C7	1.526745
C6	H22	1.093645
C6	C9	1.520082
C6	H23	1.092634
C7	C10	1.519849
C7	H24	1.092319
C7	H25	1.090263
C9	H27	1.091146
C9	H28	1.090691
C9	H26	1.091525
C10	H30	1.090581
C10	H29	1.091093
C10	H31	1.091296
C11	C12	1.499413
C11	H32	1.088664
C11	H33	1.092012
C12	C14	1.391615
C12	C13	1.394247
C13	C15	1.386050
C13	H34	1.083571
C14	H35	1.082062
C14	C16	1.389784
C15	H36	1.082144
C15	C17	1.390217
C16	H37	1.082294
C16	C17	1.386630
C17	H38	1.082187

Solvation input


CPCM Dielectric	-0.02497820Eh
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	-1074.40778994	Eh
Nuclear Repulsion	1409.12921581	Eh
Electronic Energy	-2483.53700575	Eh
One Electron Energy	-4267.25754882	Eh
Two Electron Energy	1783.72054307	Eh
Potential Energy	-2144.97545515	Eh
Kinetic Energy	1070.56766522	Eh
Virial Ratio	2.00358700
Dispersion correction	-0.020434878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.56638	13.47886	-1.08752
y	-5.21203	3.82308	-1.38896
z	-3.88027	4.17739	0.29712
μ [Debye]			4.54703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40778994	Eh
Final Single Point Energy	-1074.42822481
CPCM Dielectric	-0.0249782	Eh
Nuclear Repulsion	1409.12921581	Eh
Dispersion correction	-0.020434878	Eh

Report data

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