prosulfocarb_CONF272_water

Title:	prosulfocarb_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365895
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_CONF272_water
S	0.151367	-0.267500	0.107699
O	-1.001736	1.626760	-1.295073
N	-2.413379	0.458815	0.042668
C	-3.554095	1.310600	-0.285665
C	-2.678927	-0.626655	0.976777
C	-3.844377	2.366982	0.773467
C	-3.353637	-1.833854	0.339406
C	-1.209922	0.738631	-0.480672
C	-2.714837	3.357624	1.003449
C	-2.523397	-2.537173	-0.721477
C	1.515137	0.442508	-0.870264
C	2.783001	-0.214631	-0.412309
C	3.179132	-1.440062	-0.942314
C	3.573571	0.386282	0.563302
C	4.351353	-2.047034	-0.514152
C	4.747133	-0.218181	0.991576
C	5.138696	-1.437209	0.454055
H	-4.426654	0.666775	-0.405435
H	-3.384976	1.779916	-1.252879
H	-3.315506	-0.231715	1.770901
H	-1.757094	-0.931011	1.474434
H	-4.742403	2.900797	0.452365
H	-4.106860	1.880672	1.716954
H	-3.585262	-2.531515	1.147757
H	-4.316999	-1.534515	-0.081495
H	-1.813606	2.871096	1.379294
H	-2.452024	3.888366	0.087300
H	-3.006118	4.104155	1.742949
H	-2.278710	-1.878024	-1.555326
H	-1.585666	-2.913752	-0.311948
H	-3.069775	-3.387116	-1.131405
H	1.333701	0.252293	-1.927218
H	1.555097	1.518018	-0.707132
H	2.568251	-1.919268	-1.698284
H	3.272204	1.338425	0.983380
H	4.650853	-2.996871	-0.937621
H	5.357688	0.265200	1.743110
H	6.055513	-1.907752	0.784535

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	1.792090
S1	C11	1.822194
O2	C8	1.222851
N3	C5	1.456475
N3	C4	1.461018
N3	C8	1.341824
C4	H18	1.090970
C4	C6	1.523800
C4	H19	1.088284
C5	H21	1.090904
C5	H20	1.091716
C5	C7	1.522762
C6	C9	1.519909
C6	H23	1.093418
C6	H22	1.092939
C7	H24	1.092617
C7	C10	1.519680
C7	H25	1.093082
C9	H26	1.090957
C9	H28	1.090419
C9	H27	1.090911
C10	H29	1.090712
C10	H31	1.090400
C10	H30	1.090351
C11	C12	1.499678
C11	H33	1.088545
C11	H32	1.089152
C12	C14	1.392090
C12	C13	1.392662
C13	C15	1.387746
C13	H34	1.083653
C14	H35	1.083450
C14	C16	1.387819
C15	H36	1.082228
C15	C17	1.388964
C16	C17	1.388625
C16	H37	1.082237
C17	H38	1.082211

Solvation input


CPCM Dielectric	-0.02567893Eh
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	-1074.41094558	Eh
Nuclear Repulsion	1329.57739974	Eh
Electronic Energy	-2403.98834532	Eh
One Electron Energy	-4107.77000170	Eh
Two Electron Energy	1703.78165639	Eh
Potential Energy	-2144.96385185	Eh
Kinetic Energy	1070.55290627	Eh
Virial Ratio	2.00360378
Dispersion correction	-0.016525247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.96482	17.01691	-0.94791
y	0.87291	-1.75933	-0.88642
z	3.27360	-2.29148	0.98212
μ [Debye]			4.13683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41094558	Eh
Final Single Point Energy	-1074.42747083
CPCM Dielectric	-0.02567893	Eh
Nuclear Repulsion	1329.57739974	Eh
Dispersion correction	-0.016525247	Eh

Report data

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