prosulfocarb_CONF124_water

Title:	prosulfocarb_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365951
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_CONF124_water
S	-0.023949	-1.252235	0.314070
O	-0.346708	1.068225	1.556862
N	-2.011487	0.481972	0.140686
C	-2.819503	1.641135	0.505372
C	-2.561978	-0.410311	-0.869224
C	-2.533804	2.872816	-0.341268
C	-3.432475	-1.523141	-0.304090
C	-0.834537	0.289602	0.751420
C	-3.435889	4.032662	0.050613
C	-3.976697	-2.407167	-1.414405
C	1.515627	-1.151407	1.277528
C	2.696937	-0.761062	0.442641
C	3.601712	-1.729482	0.018200
C	2.907457	0.565709	0.071063
C	4.698656	-1.383443	-0.760598
C	4.003018	0.913462	-0.704720
C	4.902648	-0.060003	-1.123613
H	-2.675707	1.865706	1.562325
H	-3.866062	1.350033	0.394969
H	-1.755129	-0.826296	-1.476752
H	-3.148387	0.204787	-1.555052
H	-1.485897	3.159685	-0.226381
H	-2.679967	2.628762	-1.397002
H	-2.851470	-2.124057	0.399487
H	-4.256769	-1.084794	0.264514
H	-3.244170	4.909034	-0.568391
H	-4.489924	3.773231	-0.063679
H	-3.279592	4.324520	1.090628
H	-4.603776	-3.203526	-1.013987
H	-4.581887	-1.834393	-2.119264
H	-3.168892	-2.876325	-1.978972
H	1.352660	-0.462860	2.105608
H	1.656144	-2.144875	1.702536
H	3.448045	-2.764249	0.301141
H	2.212961	1.331924	0.393475
H	5.393174	-2.149178	-1.081206
H	4.157561	1.948299	-0.981800
H	5.757838	0.213218	-1.727913

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	1.818986
S1	C8	1.795993
O2	C8	1.221871
N3	C4	1.459296
N3	C5	1.455722
N3	C8	1.339856
C4	H18	1.090073
C4	H19	1.091886
C4	C6	1.521664
C5	H20	1.092309
C5	C7	1.521687
C5	H21	1.092054
C6	C9	1.520714
C6	H23	1.093389
C6	H22	1.092521
C7	H24	1.092560
C7	H25	1.093124
C7	C10	1.520026
C9	H28	1.091440
C9	H26	1.089931
C9	H27	1.091493
C10	H29	1.089840
C10	H31	1.091510
C10	H30	1.091399
C11	H33	1.089658
C11	H32	1.089207
C11	C12	1.498299
C12	C13	1.391620
C12	C14	1.393811
C13	C15	1.389084
C13	H34	1.083703
C14	H35	1.083217
C14	C16	1.386732
C15	C17	1.387403
C15	H36	1.082356
C16	C17	1.390122
C16	H37	1.082379
C17	H38	1.082210

Solvation input


CPCM Dielectric	-0.02429154Eh
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	-1074.41278177	Eh
Nuclear Repulsion	1316.57968588	Eh
Electronic Energy	-2390.99246765	Eh
One Electron Energy	-4081.75763556	Eh
Two Electron Energy	1690.76516791	Eh
Potential Energy	-2144.96433577	Eh
Kinetic Energy	1070.55155399	Eh
Virial Ratio	2.00360676
Dispersion correction	-0.015422604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.76183	19.61191	-1.14991
y	5.85551	-6.36450	-0.50899
z	-5.75490	4.76473	-0.99017
μ [Debye]			4.06832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41278177	Eh
Final Single Point Energy	-1074.42820438
CPCM Dielectric	-0.02429154	Eh
Nuclear Repulsion	1316.57968588	Eh
Dispersion correction	-0.015422604	Eh

Report data

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