prosulfocarb_CONF224_water

Title:	prosulfocarb_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365914
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_CONF224_water
S	-0.191318	-0.818700	1.727552
O	-0.220725	1.751631	1.152479
N	-1.758891	0.509101	0.039403
C	-2.415103	1.682418	-0.535035
C	-2.215072	-0.795566	-0.438370
C	-3.713620	2.035478	0.176685
C	-1.281699	-1.441405	-1.453670
C	-0.741414	0.677542	0.891318
C	-3.539730	2.430097	1.633548
C	-0.957388	-0.566749	-2.653363
C	1.588801	-0.451976	1.853890
C	2.264455	-0.601271	0.525817
C	2.568735	-1.870219	0.034946
C	2.560365	0.510289	-0.257777
C	3.156504	-2.024691	-1.210873
C	3.146809	0.356809	-1.508386
C	3.446288	-0.909674	-1.988671
H	-2.618677	1.468238	-1.584914
H	-1.727932	2.526746	-0.517623
H	-3.193268	-0.631756	-0.891783
H	-2.392750	-1.471971	0.398483
H	-4.170924	2.859717	-0.375492
H	-4.410588	1.196757	0.099828
H	-0.354983	-1.741198	-0.959978
H	-1.765152	-2.363195	-1.786595
H	-4.499060	2.701613	2.075483
H	-3.131517	1.616216	2.233467
H	-2.875220	3.288130	1.739299
H	-0.395491	0.323424	-2.363644
H	-0.343224	-1.113371	-3.369710
H	-1.859265	-0.241036	-3.175000
H	1.728437	0.537822	2.285156
H	1.965549	-1.179600	2.574489
H	2.342969	-2.744520	0.634211
H	2.340443	1.503865	0.110808
H	3.392015	-3.016296	-1.575042
H	3.373170	1.230976	-2.104934
H	3.905383	-1.029306	-2.961347

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	1.821887
S1	C8	1.800176
O2	C8	1.221879
N3	C8	1.337681
N3	C5	1.462369
N3	C4	1.461939
C4	C6	1.522282
C4	H19	1.088759
C4	H18	1.090670
C5	H20	1.090543
C5	H21	1.090604
C5	C7	1.522868
C6	H23	1.093217
C6	C9	1.519346
C6	H22	1.092427
C7	C10	1.519692
C7	H25	1.092823
C7	H24	1.091975
C9	H27	1.090387
C9	H26	1.090569
C9	H28	1.090402
C10	H29	1.091821
C10	H31	1.091593
C10	H30	1.090480
C11	C12	1.497523
C11	H32	1.088664
C11	H33	1.091164
C12	C14	1.391815
C12	C13	1.394191
C13	C15	1.386145
C13	H34	1.083739
C14	C16	1.389783
C14	H35	1.082319
C15	C17	1.390039
C15	H36	1.082296
C16	H37	1.082255
C16	C17	1.387206
C17	H38	1.082210

Solvation input


CPCM Dielectric	-0.02494129Eh
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	-1074.40763656	Eh
Nuclear Repulsion	1398.02471907	Eh
Electronic Energy	-2472.43235563	Eh
One Electron Energy	-4244.88692497	Eh
Two Electron Energy	1772.45456934	Eh
Potential Energy	-2144.98059579	Eh
Kinetic Energy	1070.57295923	Eh
Virial Ratio	2.00358189
Dispersion correction	-0.019800403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.58158	12.68883	-0.89275
y	3.46361	-4.55944	-1.09583
z	-9.39578	8.18618	-1.20960
μ [Debye]			4.72870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40763656	Eh
Final Single Point Energy	-1074.42743696
CPCM Dielectric	-0.02494129	Eh
Nuclear Repulsion	1398.02471907	Eh
Dispersion correction	-0.019800403	Eh

Report data

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