prosulfocarb_CONF210_water

Title:	prosulfocarb_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365921
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_CONF210_water
S	-0.273089	-1.845131	0.581838
O	-0.420019	0.485359	1.784979
N	-1.773102	0.296697	-0.011316
C	-2.170086	1.700567	0.100073
C	-2.360019	-0.463050	-1.105584
C	-1.082288	2.678458	-0.335552
C	-3.779535	-0.932201	-0.817805
C	-0.861231	-0.166660	0.850817
C	-0.472053	2.360555	-1.691437
C	-3.886154	-1.918644	0.332920
C	1.407101	-1.652492	1.259161
C	2.217317	-0.631701	0.514695
C	2.493040	-0.793180	-0.842414
C	2.697101	0.500557	1.165055
C	3.226578	0.159284	-1.532837
C	3.430396	1.457669	0.474570
C	3.693654	1.292366	-0.876994
H	-2.491672	1.920075	1.119320
H	-3.048192	1.827149	-0.532647
H	-1.724217	-1.315237	-1.345176
H	-2.356790	0.173651	-1.991354
H	-1.539194	3.670493	-0.357484
H	-0.293424	2.724917	0.416010
H	-4.419432	-0.065972	-0.627823
H	-4.157373	-1.391958	-1.733987
H	0.251845	3.124621	-1.975869
H	0.057612	1.406142	-1.682702
H	-1.228491	2.317561	-2.476362
H	-3.542122	-1.489324	1.275072
H	-4.921339	-2.227916	0.480892
H	-3.299312	-2.818827	0.142567
H	1.358866	-1.432478	2.324297
H	1.839063	-2.650087	1.154505
H	2.125611	-1.668066	-1.365191
H	2.497140	0.637611	2.220443
H	3.433661	0.018935	-2.585790
H	3.791454	2.334943	0.995299
H	4.260130	2.039270	-1.417560

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	1.821789
S1	C8	1.798757
O2	C8	1.221661
N3	C4	1.463166
N3	C5	1.455716
N3	C8	1.337715
C4	H18	1.091085
C4	C6	1.526219
C4	H19	1.089692
C5	H20	1.089895
C5	C7	1.522480
C5	H21	1.090865
C6	H22	1.092418
C6	C9	1.520485
C6	H23	1.090555
C7	H24	1.093579
C7	H25	1.092487
C7	C10	1.519410
C9	H28	1.090942
C9	H26	1.090287
C9	H27	1.091570
C10	H31	1.091305
C10	H29	1.091020
C10	H30	1.090483
C11	C12	1.500898
C11	H33	1.092126
C11	H32	1.088691
C12	C14	1.391104
C12	C13	1.394218
C13	C15	1.386344
C13	H34	1.083386
C14	C16	1.389444
C14	H35	1.082872
C15	H36	1.082262
C15	C17	1.390023
C16	H37	1.082188
C16	C17	1.386851
C17	H38	1.082115

Solvation input


CPCM Dielectric	-0.02583095Eh
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	-1074.40797615	Eh
Nuclear Repulsion	1403.08728029	Eh
Electronic Energy	-2477.49525644	Eh
One Electron Energy	-4255.25040171	Eh
Two Electron Energy	1777.75514527	Eh
Potential Energy	-2144.97585739	Eh
Kinetic Energy	1070.56788124	Eh
Virial Ratio	2.00358697
Dispersion correction	-0.019804385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.65371	11.88386	-0.76985
y	6.51401	-6.53637	-0.02237
z	-8.16160	6.58101	-1.58059
μ [Debye]			4.46911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40797615	Eh
Final Single Point Energy	-1074.42778054
CPCM Dielectric	-0.02583095	Eh
Nuclear Repulsion	1403.08728029	Eh
Dispersion correction	-0.019804385	Eh

Report data

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