prosulfocarb_CONF116_water

Title:	prosulfocarb_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365955
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_CONF116_water
S	-0.275048	-0.919336	1.440560
O	-0.037477	1.574047	0.645215
N	-1.930202	0.536089	-0.049728
C	-2.477491	1.755715	-0.639822
C	-2.725841	-0.670425	-0.238802
C	-3.495559	2.454945	0.251023
C	-2.541405	-1.317139	-1.606121
C	-0.751581	0.584705	0.587965
C	-2.937758	2.967313	1.568678
C	-1.143806	-1.849391	-1.878976
C	1.472163	-0.555445	1.770021
C	2.326312	-0.580064	0.536418
C	2.441716	-1.743676	-0.223049
C	3.030498	0.551561	0.139381
C	3.245358	-1.774201	-1.351744
C	3.838424	0.522695	-0.991155
C	3.947871	-0.639002	-1.740080
H	-2.950617	1.481196	-1.583997
H	-1.663451	2.433286	-0.891779
H	-3.773349	-0.393270	-0.106781
H	-2.518672	-1.392575	0.550954
H	-3.900743	3.290445	-0.324649
H	-4.337606	1.784518	0.441111
H	-3.263831	-2.134509	-1.669807
H	-2.825784	-0.606039	-2.386295
H	-2.114385	3.664788	1.411830
H	-3.710248	3.493015	2.131039
H	-2.575726	2.158759	2.204458
H	-1.096221	-2.299070	-2.871402
H	-0.389110	-1.062289	-1.845677
H	-0.856811	-2.612211	-1.155262
H	1.563771	0.386312	2.308325
H	1.769527	-1.348598	2.459588
H	1.896227	-2.632923	0.069574
H	2.954355	1.461856	0.720743
H	3.327436	-2.686150	-1.928559
H	4.380042	1.411908	-1.286090
H	4.575478	-0.662727	-2.621356

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	1.814857
S1	C8	1.793360
O2	C8	1.221483
N3	C5	1.457555
N3	C4	1.461240
N3	C8	1.340956
C4	H18	1.091181
C4	H19	1.088690
C4	C6	1.522823
C5	C7	1.523751
C5	H21	1.090016
C5	H20	1.091567
C6	H23	1.093000
C6	H22	1.092535
C6	C9	1.519828
C7	C10	1.520206
C7	H25	1.093255
C7	H24	1.092725
C9	H28	1.090432
C9	H27	1.090575
C9	H26	1.090420
C10	H31	1.089964
C10	H29	1.090589
C10	H30	1.090965
C11	C12	1.500651
C11	H32	1.088609
C11	H33	1.092254
C12	C14	1.390716
C12	C13	1.394310
C13	C15	1.385902
C13	H34	1.083488
C14	C16	1.389852
C14	H35	1.082782
C15	C17	1.390326
C15	H36	1.082175
C16	H37	1.082144
C16	C17	1.386509
C17	H38	1.082174

Solvation input


CPCM Dielectric	-0.02613903Eh
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	-1074.41061789	Eh
Nuclear Repulsion	1380.58390917	Eh
Electronic Energy	-2454.99452705	Eh
One Electron Energy	-4210.30370557	Eh
Two Electron Energy	1755.30917852	Eh
Potential Energy	-2144.97756693	Eh
Kinetic Energy	1070.56694904	Eh
Virial Ratio	2.00359031
Dispersion correction	-0.018620330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.45267	13.13312	-1.31955
y	3.28564	-4.18069	-0.89505
z	-6.29038	5.67340	-0.61698
μ [Debye]			4.34565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41061789	Eh
Final Single Point Energy	-1074.42923821
CPCM Dielectric	-0.02613903	Eh
Nuclear Repulsion	1380.58390917	Eh
Dispersion correction	-0.018620330	Eh

Report data

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