prosulfocarb_CONF47_water

Title:	prosulfocarb_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365877
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_CONF47_water
S	-0.070326	-1.492064	-0.120656
O	-0.257589	0.589526	-1.740825
N	-1.943337	0.379178	-0.249022
C	-2.618787	1.566805	-0.762092
C	-2.572594	-0.297775	0.874863
C	-2.137632	2.851966	-0.103993
C	-3.554687	-1.382733	0.459042
C	-0.789057	-0.001580	-0.812600
C	-2.882485	4.064723	-0.638026
C	-4.214889	-2.023575	1.668303
C	1.526521	-1.555079	-0.992697
C	2.622218	-0.833894	-0.267097
C	2.873430	0.518734	-0.488268
C	3.412509	-1.520063	0.652196
C	3.890500	1.168799	0.196905
C	4.431225	-0.872161	1.336605
C	4.672892	0.476263	1.111390
H	-3.687523	1.433777	-0.583823
H	-2.492737	1.620820	-1.843487
H	-3.089651	0.464899	1.460466
H	-1.808794	-0.705631	1.540526
H	-2.276612	2.777450	0.977887
H	-1.065007	2.969066	-0.275102
H	-4.315804	-0.948073	-0.194495
H	-3.034011	-2.142585	-0.128856
H	-3.957297	3.978748	-0.469664
H	-2.545985	4.979087	-0.149232
H	-2.725195	4.187669	-1.710818
H	-4.762116	-1.287446	2.259605
H	-4.922818	-2.795627	1.367281
H	-3.477360	-2.490610	2.323206
H	1.752577	-2.619287	-1.066238
H	1.384397	-1.183511	-2.006004
H	2.277936	1.069195	-1.204396
H	3.231944	-2.573887	0.829232
H	4.075008	2.219095	0.011353
H	5.038501	-1.422184	2.043761
H	5.467789	0.983425	1.642445

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	1.793573
S1	C11	1.820535
O2	C8	1.222075
N3	C5	1.455111
N3	C4	1.459428
N3	C8	1.339761
C4	H18	1.091638
C4	H19	1.090056
C4	C6	1.521921
C5	H21	1.092174
C5	H20	1.091765
C5	C7	1.521364
C6	H22	1.093313
C6	C9	1.520124
C6	H23	1.092481
C7	H25	1.092750
C7	H24	1.093316
C7	C10	1.519492
C9	H28	1.091210
C9	H27	1.090052
C9	H26	1.091310
C10	H31	1.091315
C10	H29	1.091321
C10	H30	1.089882
C11	H32	1.090435
C11	H33	1.088601
C11	C12	1.499051
C12	C14	1.393014
C12	C13	1.393423
C13	H34	1.081878
C13	C15	1.387976
C14	C16	1.387795
C14	H35	1.083739
C15	H36	1.082402
C15	C17	1.388534
C16	H37	1.082303
C16	C17	1.388298
C17	H38	1.082171

Solvation input


CPCM Dielectric	-0.02409100Eh
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	-1074.41313156	Eh
Nuclear Repulsion	1325.24962037	Eh
Electronic Energy	-2399.66275193	Eh
One Electron Energy	-4099.21606883	Eh
Two Electron Energy	1699.55331691	Eh
Potential Energy	-2144.97047156	Eh
Kinetic Energy	1070.55734000	Eh
Virial Ratio	2.00360167
Dispersion correction	-0.015683365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.75018	18.63521	-1.11497
y	7.92929	-8.12812	-0.19883
z	4.77650	-3.65512	1.12138
μ [Debye]			4.05111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41313156	Eh
Final Single Point Energy	-1074.42881492
CPCM Dielectric	-0.024091	Eh
Nuclear Repulsion	1325.24962037	Eh
Dispersion correction	-0.015683365	Eh

Report data

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