prosulfocarb_CONF246_water

Title:	prosulfocarb_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365902
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_CONF246_water
S	-0.213719	-1.097325	1.770627
O	-0.209204	1.519289	1.463946
N	-1.709930	0.420090	0.172534
C	-2.286031	1.672309	-0.312521
C	-2.184852	-0.819450	-0.440009
C	-3.464631	2.133296	0.533445
C	-1.240793	-1.385109	-1.493588
C	-0.723138	0.482111	1.073148
C	-4.057091	3.431502	0.010492
C	-0.844491	-0.394423	-2.576629
C	1.572282	-0.772208	1.937450
C	2.242497	-0.742040	0.598211
C	2.483724	-1.929686	-0.091316
C	2.594228	0.464581	0.000194
C	3.061777	-1.911605	-1.350999
C	3.170855	0.484455	-1.264403
C	3.404706	-0.701653	-1.944259
H	-2.607849	1.512078	-1.341642
H	-1.515455	2.442015	-0.347617
H	-3.150493	-0.589634	-0.891145
H	-2.393396	-1.569857	0.323558
H	-4.228847	1.351227	0.540173
H	-3.139434	2.263140	1.568805
H	-0.342030	-1.770134	-1.007398
H	-1.742450	-2.246352	-1.941974
H	-4.916579	3.740075	0.605565
H	-3.327030	4.242022	0.041152
H	-4.392774	3.328609	-1.022931
H	-0.277823	0.444068	-2.167332
H	-0.210013	-0.875612	-3.321448
H	-1.714433	0.009419	-3.097667
H	1.726492	0.146151	2.500998
H	1.940492	-1.597838	2.547572
H	2.212820	-2.875982	0.362307
H	2.422652	1.395950	0.524575
H	3.247903	-2.842776	-1.870387
H	3.439251	1.430792	-1.715918
H	3.856230	-0.686674	-2.927601

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	1.823000
S1	C8	1.800167
O2	C8	1.221716
N3	C8	1.337427
N3	C5	1.461923
N3	C4	1.461240
C4	H19	1.089709
C4	H18	1.090106
C4	C6	1.522257
C5	H20	1.090322
C5	H21	1.090704
C5	C7	1.523564
C6	H22	1.093482
C6	C9	1.519812
C6	H23	1.092970
C7	H24	1.091971
C7	C10	1.520359
C7	H25	1.092909
C9	H27	1.091271
C9	H26	1.089977
C9	H28	1.091436
C10	H31	1.091498
C10	H29	1.091652
C10	H30	1.090349
C11	H33	1.090639
C11	C12	1.497885
C11	H32	1.088462
C12	C13	1.394325
C12	C14	1.391860
C13	H34	1.083808
C13	C15	1.386100
C14	H35	1.082526
C14	C16	1.390000
C15	C17	1.390518
C15	H36	1.082352
C16	C17	1.386991
C16	H37	1.082338
C17	H38	1.082155

Solvation input


CPCM Dielectric	-0.02493109Eh
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	-1074.40797425	Eh
Nuclear Repulsion	1389.25178744	Eh
Electronic Energy	-2463.65976169	Eh
One Electron Energy	-4227.25899491	Eh
Two Electron Energy	1763.59923321	Eh
Potential Energy	-2144.97319629	Eh
Kinetic Energy	1070.56522205	Eh
Virial Ratio	2.00358946
Dispersion correction	-0.019396091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.82488	12.99594	-0.82894
y	6.66588	-7.63213	-0.96625
z	-12.35234	11.00359	-1.34875
μ [Debye]			4.71427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40797425	Eh
Final Single Point Energy	-1074.42737034
CPCM Dielectric	-0.02493109	Eh
Nuclear Repulsion	1389.25178744	Eh
Dispersion correction	-0.019396091	Eh

Report data

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