prosulfocarb_CONF100_water

Title:	prosulfocarb_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365964
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_CONF100_water
S	-0.246396	-1.557977	-0.936497
O	-0.336564	0.852502	-2.001862
N	-2.150627	0.280272	-0.762808
C	-2.813233	1.558036	-1.013161
C	-2.773118	-0.626056	0.195070
C	-2.657720	2.582228	0.104645
C	-2.247960	-0.522882	1.622581
C	-0.933604	0.063238	-1.286436
C	-1.217892	2.932399	0.443882
C	-2.899966	-1.567526	2.513818
C	1.475503	-1.324783	-1.480491
C	2.334480	-0.710479	-0.416969
C	2.540450	0.665981	-0.354203
C	2.935264	-1.522273	0.543176
C	3.324192	1.216940	0.650963
C	3.720578	-0.973588	1.546443
C	3.915223	0.400368	1.605053
H	-3.872919	1.348307	-1.168814
H	-2.436361	1.967596	-1.948425
H	-2.686410	-1.655912	-0.162057
H	-3.842479	-0.410139	0.181898
H	-3.188854	3.481565	-0.217436
H	-3.177371	2.235349	1.000820
H	-1.164478	-0.655782	1.630188
H	-2.445706	0.474821	2.018046
H	-1.182744	3.682719	1.234425
H	-0.657974	2.065747	0.800480
H	-0.688284	3.339217	-0.418461
H	-3.985145	-1.452748	2.536616
H	-2.682048	-2.578490	2.164708
H	-2.539924	-1.488392	3.539501
H	1.818174	-2.333078	-1.716249
H	1.485374	-0.754460	-2.407272
H	2.094382	1.313565	-1.097018
H	2.789106	-2.595323	0.501496
H	3.476360	2.287979	0.684739
H	4.184279	-1.619722	2.280586
H	4.528913	0.830727	2.385627

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	1.795286
S1	C11	1.820781
O2	C8	1.221159
N3	C8	1.342548
N3	C4	1.460960
N3	C5	1.458237
C4	C6	1.524022
C4	H19	1.088343
C4	H18	1.091398
C5	H20	1.093463
C5	H21	1.091021
C5	C7	1.524540
C6	C9	1.520134
C6	H23	1.092471
C6	H22	1.092999
C7	H24	1.091629
C7	C10	1.520097
C7	H25	1.091287
C9	H26	1.090492
C9	H28	1.090697
C9	H27	1.091676
C10	H30	1.091519
C10	H29	1.091470
C10	H31	1.089917
C11	C12	1.498763
C11	H33	1.088250
C11	H32	1.090717
C12	C14	1.393495
C12	C13	1.393200
C13	C15	1.388584
C13	H34	1.081719
C14	C16	1.387198
C14	H35	1.083760
C15	C17	1.387946
C15	H36	1.082322
C16	C17	1.388912
C16	H37	1.082346
C17	H38	1.082183

Solvation input


CPCM Dielectric	-0.02383697Eh
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	-1074.41112534	Eh
Nuclear Repulsion	1375.89929790	Eh
Electronic Energy	-2450.31042323	Eh
One Electron Energy	-4200.64878364	Eh
Two Electron Energy	1750.33836040	Eh
Potential Energy	-2144.96974044	Eh
Kinetic Energy	1070.55861511	Eh
Virial Ratio	2.00359860
Dispersion correction	-0.018230224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.21213	12.11412	-1.09801
y	6.98278	-7.32114	-0.33836
z	11.45194	-10.29713	1.15481
μ [Debye]			4.14063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41112534	Eh
Final Single Point Energy	-1074.42935556
CPCM Dielectric	-0.02383697	Eh
Nuclear Repulsion	1375.8992979	Eh
Dispersion correction	-0.018230224	Eh

Report data

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