prosulfocarb_CONF119_water

Title:	prosulfocarb_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365953
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_CONF119_water
S	-0.126618	-1.436667	0.356123
O	-0.399299	0.752153	1.813911
N	-1.990305	0.448311	0.236214
C	-2.670594	1.682431	0.626208
C	-2.617944	-0.378221	-0.784436
C	-2.016476	2.941769	0.071907
C	-3.594082	-1.399055	-0.214251
C	-0.879057	0.099590	0.898822
C	-1.989013	3.009200	-1.447036
C	-4.237305	-2.226829	-1.314425
C	1.454370	-1.388205	1.256888
C	2.541388	-0.709833	0.479460
C	2.728016	0.669575	0.544826
C	3.380279	-1.461380	-0.339848
C	3.728706	1.281657	-0.196615
C	4.383703	-0.851040	-1.079527
C	4.558778	0.524418	-1.012776
H	-2.733955	1.738565	1.713426
H	-3.695923	1.608979	0.262471
H	-1.852514	-0.871804	-1.387494
H	-3.142036	0.289359	-1.469064
H	-2.576460	3.794098	0.464772
H	-1.002938	3.036205	0.466307
H	-3.072211	-2.053147	0.488616
H	-4.364797	-0.875798	0.357993
H	-1.411474	2.193217	-1.883504
H	-2.995702	2.967047	-1.866827
H	-1.532574	3.940845	-1.782867
H	-3.488981	-2.779854	-1.884388
H	-4.938752	-2.951584	-0.901581
H	-4.787877	-1.597004	-2.015200
H	1.287296	-0.926823	2.228025
H	1.702789	-2.434816	1.431460
H	2.092099	1.271692	1.180130
H	3.248844	-2.535632	-0.396142
H	3.861861	2.353925	-0.133668
H	5.029052	-1.451111	-1.707880
H	5.340074	1.002874	-1.588718

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	1.794651
S1	C11	1.820233
O2	C8	1.222045
N3	C4	1.462170
N3	C5	1.455614
N3	C8	1.339973
C4	H18	1.090508
C4	H19	1.090412
C4	C6	1.523500
C5	H21	1.090436
C5	C7	1.523174
C5	H20	1.092331
C6	C9	1.520687
C6	H22	1.092881
C6	H23	1.091663
C7	H24	1.092798
C7	H25	1.093281
C7	C10	1.519647
C9	H26	1.090818
C9	H28	1.090450
C9	H27	1.091524
C10	H30	1.089834
C10	H29	1.091184
C10	H31	1.091281
C11	H33	1.089762
C11	H32	1.088069
C11	C12	1.498730
C12	C14	1.392777
C12	C13	1.393510
C13	H34	1.081918
C13	C15	1.387717
C14	C16	1.387984
C14	H35	1.083726
C15	C17	1.388722
C15	H36	1.082336
C16	H37	1.082307
C16	C17	1.388161
C17	H38	1.082152

Solvation input


CPCM Dielectric	-0.02375040Eh
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	-1074.41147671	Eh
Nuclear Repulsion	1343.49977289	Eh
Electronic Energy	-2417.91124960	Eh
One Electron Energy	-4135.72190615	Eh
Two Electron Energy	1717.81065655	Eh
Potential Energy	-2144.97276026	Eh
Kinetic Energy	1070.56128355	Eh
Virial Ratio	2.00359642
Dispersion correction	-0.016584224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.85411	16.78066	-1.07346
y	5.45473	-5.71351	-0.25878
z	-8.28486	7.16221	-1.12265
μ [Debye]			4.00252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41147671	Eh
Final Single Point Energy	-1074.42806094
CPCM Dielectric	-0.0237504	Eh
Nuclear Repulsion	1343.49977289	Eh
Dispersion correction	-0.016584224	Eh

Report data

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