prosulfocarb_CONF78_water

Title:	prosulfocarb_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365867
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_CONF78_water
S	-0.203636	-1.355412	1.037190
O	-0.342337	1.175202	1.779246
N	-2.192154	0.370211	0.740515
C	-2.903244	1.640104	0.871133
C	-2.824159	-0.679311	-0.050352
C	-2.885980	2.511387	-0.378594
C	-2.381888	-0.749787	-1.507497
C	-0.940352	0.271616	1.215937
C	-1.495384	2.869282	-0.876717
C	-3.035658	-1.925864	-2.214896
C	1.498152	-1.041351	1.600200
C	2.417239	-0.628495	0.490136
C	3.121503	-1.595385	-0.223896
C	2.587551	0.711975	0.149784
C	3.979683	-1.233837	-1.252942
C	3.444270	1.075178	-0.880173
C	4.143189	0.104350	-1.585067
H	-2.481245	2.187455	1.711503
H	-3.935677	1.406786	1.137265
H	-3.899809	-0.503632	-0.003680
H	-2.672063	-1.647513	0.435087
H	-3.456026	2.030257	-1.176751
H	-3.433969	3.424079	-0.130934
H	-2.644196	0.178813	-2.017473
H	-1.295666	-0.843983	-1.563870
H	-0.924364	1.984490	-1.163666
H	-1.556302	3.511142	-1.756039
H	-0.922336	3.404415	-0.118351
H	-2.736277	-1.969288	-3.261955
H	-2.755350	-2.873749	-1.752116
H	-4.124373	-1.853832	-2.187015
H	1.471698	-0.313371	2.408879
H	1.820051	-1.990480	2.029260
H	3.002934	-2.641383	0.033710
H	2.057010	1.480122	0.696590
H	4.524565	-1.997878	-1.792192
H	3.570170	2.121072	-1.128597
H	4.814148	0.389013	-2.384999

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	1.794971
S1	C11	1.819807
O2	C8	1.221232
N3	C8	1.342667
N3	C4	1.461280
N3	C5	1.458217
C4	H18	1.088071
C4	H19	1.091413
C4	C6	1.523565
C5	H21	1.093709
C5	H20	1.090901
C5	C7	1.524415
C6	H23	1.092993
C6	H22	1.092471
C6	C9	1.519859
C7	H24	1.091411
C7	H25	1.091755
C7	C10	1.520193
C9	H27	1.090368
C9	H28	1.090812
C9	H26	1.091449
C10	H30	1.091432
C10	H31	1.091451
C10	H29	1.089884
C11	C12	1.499137
C11	H33	1.090210
C11	H32	1.088401
C12	C13	1.393092
C12	C14	1.393451
C13	C15	1.387849
C13	H34	1.083758
C14	H35	1.081906
C14	C16	1.388054
C15	C17	1.388447
C15	H36	1.082333
C16	C17	1.388478
C16	H37	1.082340
C17	H38	1.082178

Solvation input


CPCM Dielectric	-0.02367880Eh
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	-1074.41138594	Eh
Nuclear Repulsion	1365.32286119	Eh
Electronic Energy	-2439.73424713	Eh
One Electron Energy	-4179.46203357	Eh
Two Electron Energy	1739.72778643	Eh
Potential Energy	-2144.96884974	Eh
Kinetic Energy	1070.55746379	Eh
Virial Ratio	2.00359992
Dispersion correction	-0.017749091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.49511	13.34282	-1.15229
y	5.04302	-5.59797	-0.55495
z	-11.57641	10.62778	-0.94863
μ [Debye]			4.04747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41138594	Eh
Final Single Point Energy	-1074.42913503
CPCM Dielectric	-0.0236788	Eh
Nuclear Repulsion	1365.32286119	Eh
Dispersion correction	-0.017749091	Eh

Report data

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