prosulfocarb_CONF30_water

Title:	prosulfocarb_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365888
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_CONF30_water
S	0.087126	0.758238	-1.301736
O	-0.318618	1.505513	1.193939
N	-2.064250	0.435190	0.227535
C	-2.941307	0.675732	1.371685
C	-2.637319	-0.361072	-0.850425
C	-3.897309	1.843254	1.162159
C	-2.592505	-1.861696	-0.590342
C	-0.819558	0.932291	0.238399
C	-3.219940	3.191663	0.981044
C	-1.196172	-2.456280	-0.508329
C	1.774247	1.169772	-0.759105
C	2.542026	-0.042824	-0.326812
C	2.479532	-0.509990	0.984718
C	3.320114	-0.737832	-1.249097
C	3.179103	-1.647955	1.361851
C	4.020547	-1.875563	-0.873557
C	3.950560	-2.335710	0.434283
H	-2.337996	0.832417	2.263680
H	-3.514169	-0.236637	1.544706
H	-2.154646	-0.125747	-1.798775
H	-3.675099	-0.045241	-0.970532
H	-4.545457	1.637164	0.306704
H	-4.554027	1.877404	2.034637
H	-3.145129	-2.086948	0.325528
H	-3.148259	-2.340506	-1.400017
H	-3.964454	3.982275	0.882123
H	-2.588428	3.441415	1.834082
H	-2.600390	3.223251	0.084475
H	-0.606016	-2.014458	0.295906
H	-1.250860	-3.528437	-0.316825
H	-0.644280	-2.313522	-1.437077
H	2.241261	1.632865	-1.628587
H	1.716808	1.925488	0.021888
H	1.886328	0.018997	1.719437
H	3.380243	-0.383129	-2.271296
H	3.124512	-1.995790	2.385298
H	4.623649	-2.400650	-1.602841
H	4.497132	-3.221561	0.730369

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	1.795658
S1	C11	1.819392
O2	C8	1.221712
N3	C8	1.340330
N3	C4	1.461564
N3	C5	1.457546
C4	C6	1.523466
C4	H18	1.088205
C4	H19	1.091112
C5	C7	1.523655
C5	H20	1.089825
C5	H21	1.091404
C6	H23	1.092549
C6	C9	1.519815
C6	H22	1.092873
C7	H24	1.093138
C7	C10	1.519869
C7	H25	1.092564
C9	H28	1.090264
C9	H26	1.090483
C9	H27	1.090347
C10	H30	1.090498
C10	H29	1.091002
C10	H31	1.089742
C11	C12	1.498917
C11	H32	1.090209
C11	H33	1.088281
C12	C13	1.393650
C12	C14	1.392504
C13	H34	1.082373
C13	C15	1.388018
C14	C16	1.387829
C14	H35	1.083661
C15	C17	1.388717
C15	H36	1.082318
C16	H37	1.082268
C16	C17	1.388193
C17	H38	1.082192

Solvation input


CPCM Dielectric	-0.02426949Eh
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	-1074.41012182	Eh
Nuclear Repulsion	1367.57650993	Eh
Electronic Energy	-2441.98663175	Eh
One Electron Energy	-4184.04869922	Eh
Two Electron Energy	1742.06206747	Eh
Potential Energy	-2144.97686402	Eh
Kinetic Energy	1070.56674220	Eh
Virial Ratio	2.00359004
Dispersion correction	-0.018121919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.13033	14.91094	-1.21939
y	-2.30981	1.37150	-0.93831
z	2.86482	-3.56274	-0.69792
μ [Debye]			4.29438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41012182	Eh
Final Single Point Energy	-1074.42824374
CPCM Dielectric	-0.02426949	Eh
Nuclear Repulsion	1367.57650993	Eh
Dispersion correction	-0.018121919	Eh

Report data

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