prosulfocarb_CONF6_water

Title:	prosulfocarb_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365875
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_CONF6_water
S	-0.145082	-1.331266	0.407923
O	-0.465534	0.950573	1.704311
N	-2.088497	0.452738	0.201453
C	-2.847625	1.665604	0.492179
C	-2.662839	-0.451640	-0.784678
C	-2.628593	2.774830	-0.528736
C	-3.548631	-1.533757	-0.182263
C	-0.943304	0.213349	0.855131
C	-1.191140	3.260662	-0.631097
C	-4.120322	-2.437441	-1.262867
C	1.424723	-1.202690	1.318084
C	2.534905	-0.649516	0.476768
C	2.666928	0.721859	0.264144
C	3.449959	-1.511977	-0.120201
C	3.692113	1.216398	-0.528356
C	4.477757	-1.018407	-0.912929
C	4.601009	0.347915	-1.120255
H	-2.594218	2.016385	1.490708
H	-3.904019	1.392200	0.517734
H	-1.869878	-0.896587	-1.390167
H	-3.247704	0.155415	-1.477754
H	-2.977846	2.444676	-1.510924
H	-3.278515	3.604917	-0.241057
H	-2.974109	-2.127546	0.532472
H	-4.359502	-1.064030	0.380382
H	-1.116852	4.085800	-1.339926
H	-0.817661	3.618001	0.329369
H	-0.517917	2.476825	-0.981522
H	-3.327117	-2.935105	-1.823322
H	-4.756041	-3.211502	-0.833683
H	-4.724050	-1.872907	-1.975410
H	1.252756	-0.613628	2.217169
H	1.652257	-2.220426	1.633822
H	1.967391	1.409423	0.722135
H	3.359405	-2.580023	0.038833
H	3.783974	2.283844	-0.681710
H	5.182790	-1.703063	-1.366360
H	5.402131	0.735338	-1.735998

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	1.795268
S1	C11	1.819124
O2	C8	1.221831
N3	C8	1.340175
N3	C4	1.460082
N3	C5	1.456098
C4	H18	1.088266
C4	H19	1.091499
C4	C6	1.523360
C5	H21	1.091301
C5	C7	1.522665
C5	H20	1.092420
C6	H23	1.092796
C6	C9	1.520783
C6	H22	1.093468
C7	H24	1.092477
C7	H25	1.093035
C7	C10	1.520257
C9	H26	1.090326
C9	H28	1.091067
C9	H27	1.090721
C10	H30	1.089728
C10	H29	1.091308
C10	H31	1.091285
C11	H33	1.089609
C11	H32	1.088541
C11	C12	1.498772
C12	C14	1.391954
C12	C13	1.394026
C13	H34	1.082521
C13	C15	1.386950
C14	C16	1.388668
C14	H35	1.083612
C15	C17	1.389496
C15	H36	1.082311
C16	C17	1.387448
C16	H37	1.082324
C17	H38	1.082143

Solvation input


CPCM Dielectric	-0.02405020Eh
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	-1074.41204662	Eh
Nuclear Repulsion	1344.95068148	Eh
Electronic Energy	-2419.36272810	Eh
One Electron Energy	-4138.65080367	Eh
Two Electron Energy	1719.28807557	Eh
Potential Energy	-2144.97262236	Eh
Kinetic Energy	1070.56057574	Eh
Virial Ratio	2.00359762
Dispersion correction	-0.016794777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.73940	15.60576	-1.13364
y	4.69201	-5.09608	-0.40407
z	-7.29947	6.20385	-1.09562
μ [Debye]			4.13681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41204662	Eh
Final Single Point Energy	-1074.4288414
CPCM Dielectric	-0.0240502	Eh
Nuclear Repulsion	1344.95068148	Eh
Dispersion correction	-0.016794777	Eh

Report data

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