prosulfocarb_CONF33_water

Title:	prosulfocarb_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365883
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_CONF33_water
S	-0.270507	-1.796499	0.097655
O	-0.358157	0.287645	1.688538
N	-1.903345	0.321378	0.036042
C	-2.336082	1.671327	0.387311
C	-2.593375	-0.298671	-1.084518
C	-1.678968	2.746849	-0.471111
C	-3.930516	-0.923334	-0.706590
C	-0.883049	-0.225010	0.713117
C	-0.159957	2.798679	-0.389226
C	-3.826195	-2.087701	0.264205
C	1.378160	-1.791780	0.869832
C	2.281724	-0.734132	0.309074
C	2.703999	0.334013	1.094441
C	2.707283	-0.801293	-1.016969
C	3.520845	1.324553	0.563136
C	3.527809	0.182181	-1.547544
C	3.931423	1.254172	-0.759833
H	-2.139960	1.851563	1.442704
H	-3.418808	1.718442	0.262851
H	-1.948524	-1.042880	-1.553756
H	-2.752862	0.470990	-1.842111
H	-1.984850	2.618723	-1.513066
H	-2.096405	3.705350	-0.152470
H	-4.590285	-0.154230	-0.296345
H	-4.400266	-1.258363	-1.634336
H	0.222487	3.624680	-0.989866
H	0.186521	2.950258	0.633664
H	0.305311	1.888265	-0.771445
H	-4.813349	-2.497684	0.479651
H	-3.217800	-2.895979	-0.144236
H	-3.387309	-1.790709	1.217657
H	1.280694	-1.716807	1.951264
H	1.761295	-2.789761	0.648701
H	2.394247	0.394708	2.129803
H	2.393271	-1.630720	-1.640009
H	3.833098	2.152819	1.186036
H	3.855264	0.111979	-2.576773
H	4.566610	2.025731	-1.175061

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	1.820545
S1	C8	1.795433
O2	C8	1.220563
N3	C4	1.460484
N3	C8	1.340886
N3	C5	1.454736
C4	H18	1.088487
C4	H19	1.090874
C4	C6	1.524938
C5	H20	1.090809
C5	C7	1.523476
C5	H21	1.091678
C6	H22	1.093458
C6	H23	1.092936
C6	C9	1.522099
C7	H24	1.093214
C7	H25	1.092530
C7	C10	1.519565
C9	H27	1.090563
C9	H26	1.090555
C9	H28	1.091522
C10	H30	1.091000
C10	H31	1.090823
C10	H29	1.090402
C11	C12	1.499832
C11	H33	1.091631
C11	H32	1.088401
C12	C13	1.391421
C12	C14	1.394274
C13	H34	1.082407
C13	C15	1.389493
C14	C16	1.386360
C14	H35	1.083850
C15	H36	1.082373
C15	C17	1.387002
C16	H37	1.082343
C16	C17	1.390165
C17	H38	1.082211

Solvation input


CPCM Dielectric	-0.02530556Eh
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	-1074.41010163	Eh
Nuclear Repulsion	1392.63330645	Eh
Electronic Energy	-2467.04340808	Eh
One Electron Energy	-4234.46800729	Eh
Two Electron Energy	1767.42459921	Eh
Potential Energy	-2144.97214424	Eh
Kinetic Energy	1070.56204261	Eh
Virial Ratio	2.00359443
Dispersion correction	-0.019297069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.14734	12.14021	-1.00714
y	7.25797	-7.16261	0.09536
z	-4.43546	3.07632	-1.35914
μ [Debye]			4.30658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41010163	Eh
Final Single Point Energy	-1074.4293987
CPCM Dielectric	-0.02530556	Eh
Nuclear Repulsion	1392.63330645	Eh
Dispersion correction	-0.019297069	Eh

Report data

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