prosulfocarb_CONF20_water

Title:	prosulfocarb_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365926
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_CONF20_water
S	-0.243864	-1.749282	-0.092075
O	-0.482321	0.301428	-1.713779
N	-1.937523	0.317135	0.018625
C	-2.457380	1.630762	-0.354377
C	-2.526237	-0.287116	1.204331
C	-1.814246	2.772355	0.425425
C	-3.867271	-0.963244	0.948650
C	-0.934540	-0.207359	-0.700385
C	-0.309446	2.907236	0.245193
C	-3.801925	-2.156195	0.009724
C	1.354228	-1.730561	-0.966721
C	2.310818	-0.721602	-0.405347
C	2.911865	-0.940244	0.833837
C	2.613221	0.447090	-1.098332
C	3.787688	-0.009367	1.370523
C	3.484674	1.385172	-0.558462
C	4.072519	1.161604	0.677681
H	-3.532646	1.627740	-0.171435
H	-2.328415	1.779413	-1.424807
H	-2.653718	0.502097	1.947879
H	-1.825788	-0.996411	1.647075
H	-2.306789	3.692961	0.102290
H	-2.047748	2.665221	1.488243
H	-4.253366	-1.280291	1.920116
H	-4.581257	-0.228512	0.567415
H	0.061660	3.771744	0.796586
H	0.229065	2.036058	0.621405
H	-0.037221	3.044625	-0.801847
H	-3.143857	-2.934953	0.397531
H	-4.790543	-2.596924	-0.119537
H	-3.441753	-1.880049	-0.982067
H	1.732427	-2.744240	-0.825805
H	1.187059	-1.593430	-2.033100
H	2.692906	-1.848404	1.383625
H	2.173016	0.626602	-2.070300
H	4.249895	-0.197577	2.331006
H	3.706132	2.289707	-1.110000
H	4.753216	1.890600	1.097593

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	1.821882
S1	C8	1.795717
O2	C8	1.220792
N3	C8	1.340912
N3	C4	1.461163
N3	C5	1.455198
C4	H19	1.088370
C4	H18	1.090722
C4	C6	1.524778
C5	H21	1.090757
C5	C7	1.523448
C5	H20	1.091775
C6	C9	1.521545
C6	H23	1.093427
C6	H22	1.092946
C7	H25	1.093136
C7	H24	1.092398
C7	C10	1.519534
C9	H27	1.091092
C9	H28	1.090539
C9	H26	1.090471
C10	H31	1.090702
C10	H30	1.090099
C10	H29	1.090831
C11	H32	1.091071
C11	H33	1.088078
C11	C12	1.499401
C12	C14	1.391947
C12	C13	1.394503
C13	C15	1.386229
C13	H34	1.083958
C14	C16	1.389564
C14	H35	1.082001
C15	H36	1.082398
C15	C17	1.390083
C16	H37	1.082322
C16	C17	1.386937
C17	H38	1.082178

Solvation input


CPCM Dielectric	-0.02472246Eh
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	-1074.41046126	Eh
Nuclear Repulsion	1385.00236018	Eh
Electronic Energy	-2459.41282144	Eh
One Electron Energy	-4219.12556754	Eh
Two Electron Energy	1759.71274610	Eh
Potential Energy	-2144.97106559	Eh
Kinetic Energy	1070.56060433	Eh
Virial Ratio	2.00359611
Dispersion correction	-0.018892405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.37120	12.43801	-0.93320
y	7.18251	-7.09216	0.09035
z	4.89228	-3.48774	1.40454
μ [Debye]			4.29237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41046126	Eh
Final Single Point Energy	-1074.42935366
CPCM Dielectric	-0.02472246	Eh
Nuclear Repulsion	1385.00236018	Eh
Dispersion correction	-0.018892405	Eh

Report data

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