prosulfocarb_CONF25_water

Title:	prosulfocarb_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365901
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_CONF25_water
S	-0.252447	-1.782203	-0.042578
O	-0.438583	0.236385	-1.709499
N	-1.915892	0.312610	0.003019
C	-2.398152	1.633114	-0.394301
C	-2.536910	-0.264255	1.185674
C	-1.742282	2.767658	0.385430
C	-3.881230	-0.925931	0.910854
C	-0.914211	-0.244494	-0.693050
C	-0.229424	2.853556	0.245670
C	-3.811164	-2.133920	-0.008561
C	1.362471	-1.789087	-0.884353
C	2.290564	-0.731802	-0.365348
C	2.808919	-0.825463	0.925748
C	2.643952	0.361364	-1.150699
C	3.653634	0.154913	1.422468
C	3.484500	1.349267	-0.652193
C	3.988912	1.251213	0.636098
H	-3.476917	1.657552	-0.232726
H	-2.244375	1.766597	-1.463495
H	-2.669172	0.538085	1.914085
H	-1.855175	-0.975449	1.653861
H	-2.197378	3.697096	0.034060
H	-2.008217	2.685565	1.442853
H	-4.293702	-1.222713	1.878028
H	-4.575936	-0.187209	0.502472
H	0.271662	1.975402	0.656123
H	0.077180	2.959833	-0.795548
H	0.151983	3.718610	0.789308
H	-4.802582	-2.564715	-0.152686
H	-3.426177	-1.877333	-0.996468
H	-3.171234	-2.914920	0.404690
H	1.752464	-2.786831	-0.674391
H	1.218441	-1.719049	-1.960974
H	2.547497	-1.673123	1.548449
H	2.265449	0.442441	-2.161287
H	4.051274	0.064982	2.425083
H	3.745088	2.195142	-1.275160
H	4.643626	2.020199	1.024940

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	1.821151
S1	C8	1.795994
O2	C8	1.220916
N3	C4	1.460879
N3	C8	1.340985
N3	C5	1.455029
C4	H19	1.088412
C4	H18	1.091072
C4	C6	1.524905
C5	H21	1.090761
C5	C7	1.523331
C5	H20	1.091708
C6	H23	1.093437
C6	H22	1.092899
C6	C9	1.521726
C7	H25	1.093207
C7	H24	1.092538
C7	C10	1.519694
C9	H27	1.090613
C9	H26	1.091198
C9	H28	1.090565
C10	H31	1.090985
C10	H30	1.090877
C10	H29	1.090535
C11	C12	1.499525
C11	H32	1.091637
C11	H33	1.088468
C12	C13	1.394415
C12	C14	1.391643
C13	C15	1.386150
C13	H34	1.083801
C14	H35	1.082186
C14	C16	1.389598
C15	H36	1.082332
C15	C17	1.390202
C16	C17	1.386989
C16	H37	1.082358
C17	H38	1.082214

Solvation input


CPCM Dielectric	-0.02505360Eh
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	-1074.41031911	Eh
Nuclear Repulsion	1389.50650370	Eh
Electronic Energy	-2463.91682281	Eh
One Electron Energy	-4228.17824705	Eh
Two Electron Energy	1764.26142424	Eh
Potential Energy	-2144.96847868	Eh
Kinetic Energy	1070.55815957	Eh
Virial Ratio	2.00359827
Dispersion correction	-0.019124712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.19018	12.23942	-0.95076
y	7.34361	-7.20557	0.13804
z	4.67013	-3.27348	1.39665
μ [Debye]			4.30880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41031911	Eh
Final Single Point Energy	-1074.42944383
CPCM Dielectric	-0.0250536	Eh
Nuclear Repulsion	1389.5065037	Eh
Dispersion correction	-0.019124712	Eh

Report data

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