prosulfocarb_CONF29_water

Title:	prosulfocarb_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365891
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_CONF29_water
S	-0.147510	-0.819930	1.298447
O	-0.260974	1.767803	0.810422
N	-2.019692	0.575292	0.026038
C	-2.746930	1.774030	-0.387891
C	-2.659712	-0.693126	-0.299867
C	-3.830970	2.193330	0.596113
C	-2.439866	-1.128210	-1.743485
C	-0.834654	0.702859	0.639327
C	-3.318074	2.588311	1.970683
C	-0.994147	-1.427536	-2.104722
C	1.568758	-0.311600	1.627503
C	2.457306	-0.537826	0.441973
C	3.132937	-1.747196	0.298960
C	2.604938	0.433270	-0.546652
C	3.934123	-1.986589	-0.808588
C	3.405279	0.195168	-1.655177
C	4.071347	-1.015650	-1.791327
H	-3.199332	1.565827	-1.358633
H	-2.041770	2.587623	-0.547073
H	-3.728631	-0.575663	-0.113559
H	-2.332253	-1.475302	0.384292
H	-4.359803	3.036777	0.146364
H	-4.569408	1.393367	0.692063
H	-3.050199	-2.020023	-1.903534
H	-2.840653	-0.366694	-2.417502
H	-2.602271	3.408317	1.910782
H	-4.141320	2.917099	2.605718
H	-2.832783	1.756779	2.481897
H	-0.345669	-0.561740	-1.964238
H	-0.590423	-2.240786	-1.502087
H	-0.917661	-1.721609	-3.151945
H	1.572048	0.724561	1.960387
H	1.883566	-0.927122	2.470655
H	3.031896	-2.508972	1.063098
H	2.095743	1.383481	-0.451113
H	4.453568	-2.931432	-0.902253
H	3.511464	0.960235	-2.413329
H	4.696544	-1.199602	-2.655210

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	1.795966
S1	C11	1.819960
O2	C8	1.221674
N3	C8	1.340415
N3	C5	1.457643
N3	C4	1.461911
C4	C6	1.522898
C4	H19	1.088358
C4	H18	1.091034
C5	C7	1.523701
C5	H21	1.089542
C5	H20	1.091373
C6	H23	1.092903
C6	C9	1.519380
C6	H22	1.092402
C7	C10	1.519931
C7	H25	1.093085
C7	H24	1.092453
C9	H28	1.090088
C9	H27	1.090461
C9	H26	1.090125
C10	H31	1.090415
C10	H29	1.090808
C10	H30	1.089742
C11	C12	1.498725
C11	H32	1.088325
C11	H33	1.090356
C12	C14	1.393629
C12	C13	1.392661
C13	C15	1.387757
C13	H34	1.083706
C14	C16	1.387828
C14	H35	1.082270
C15	H36	1.082277
C15	C17	1.388283
C16	H37	1.082311
C16	C17	1.388619
C17	H38	1.082129

Solvation input


CPCM Dielectric	-0.02422236Eh
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	-1074.41001274	Eh
Nuclear Repulsion	1370.25196503	Eh
Electronic Energy	-2444.66197778	Eh
One Electron Energy	-4189.39607168	Eh
Two Electron Energy	1744.73409390	Eh
Potential Energy	-2144.97964706	Eh
Kinetic Energy	1070.56963431	Eh
Virial Ratio	2.00358723
Dispersion correction	-0.018288832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.20175	13.99413	-1.20762
y	2.92330	-3.87315	-0.94985
z	-5.65763	4.92152	-0.73612
μ [Debye]			4.33035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41001274	Eh
Final Single Point Energy	-1074.42830158
CPCM Dielectric	-0.02422236	Eh
Nuclear Repulsion	1370.25196503	Eh
Dispersion correction	-0.018288832	Eh

Report data

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