prosulfocarb_CONF226_octanol

Title:	prosulfocarb_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366004
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_CONF226_octanol
S	-0.341907	-1.447766	-1.531522
O	-0.362962	1.173181	-1.661444
N	-2.088044	0.294483	-0.486983
C	-2.665561	1.616987	-0.250909
C	-2.825791	-0.856045	0.017660
C	-2.224048	2.315557	1.033003
C	-2.719876	-1.081330	1.521859
C	-0.957081	0.212545	-1.208718
C	-0.741552	2.634735	1.144738
C	-1.300544	-1.262385	2.033902
C	1.393449	-1.048646	-1.901023
C	2.143841	-0.589950	-0.685559
C	2.345097	-1.457318	0.387983
C	2.637782	0.707555	-0.599331
C	3.015770	-1.033978	1.524376
C	3.311946	1.133874	0.539317
C	3.498818	0.267350	1.605606
H	-3.749238	1.488118	-0.226208
H	-2.449339	2.252904	-1.109584
H	-2.506737	-1.757590	-0.504475
H	-3.874549	-0.717498	-0.255003
H	-2.795192	3.247044	1.085173
H	-2.536174	1.729217	1.899525
H	-3.209490	-0.263955	2.055655
H	-3.308844	-1.974770	1.746410
H	-0.540267	3.156866	2.081581
H	-0.122275	1.736692	1.141427
H	-0.400877	3.277451	0.332142
H	-0.675247	-0.394071	1.821472
H	-1.297526	-1.405508	3.115463
H	-0.819477	-2.132244	1.585208
H	1.798750	-1.988355	-2.281943
H	1.444487	-0.324846	-2.712637
H	1.967939	-2.472331	0.337131
H	2.496676	1.392708	-1.425748
H	3.162270	-1.720314	2.348858
H	3.686167	2.148522	0.591737
H	4.018853	0.600315	2.494820

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	1.818595
S1	C8	1.799798
O2	C8	1.216865
N3	C8	1.344133
N3	C4	1.462284
N3	C5	1.456932
C4	H18	1.091592
C4	H19	1.090167
C4	C6	1.526880
C5	C7	1.524659
C5	H21	1.092444
C5	H20	1.089589
C6	C9	1.520577
C6	H22	1.093890
C6	H23	1.091823
C7	H24	1.092136
C7	C10	1.519695
C7	H25	1.093408
C9	H26	1.091243
C9	H27	1.090869
C9	H28	1.090622
C10	H31	1.090599
C10	H30	1.090994
C10	H29	1.090913
C11	C12	1.500281
C11	H33	1.088673
C11	H32	1.091981
C12	C13	1.394749
C12	C14	1.391018
C13	C15	1.385788
C13	H34	1.084014
C14	C16	1.390239
C14	H35	1.082733
C15	C17	1.390463
C15	H36	1.082723
C16	C17	1.386635
C16	H37	1.082728
C17	H38	1.082591

Solvation input


CPCM Dielectric	-0.02004424Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.41851636	Eh
Nuclear Repulsion	1413.11184223	Eh
Electronic Energy	-2487.53035859	Eh
One Electron Energy	-4275.20731082	Eh
Two Electron Energy	1787.67695223	Eh
Potential Energy	-2144.96466260	Eh
Kinetic Energy	1070.54614625	Eh
Virial Ratio	2.00361719
Dispersion correction	-0.020799860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.36723	8.32014	-1.04710
y	5.48737	-6.07667	-0.58930
z	13.75528	-12.75465	1.00062
μ [Debye]			3.97443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41851636	Eh
Final Single Point Energy	-1074.43931622
CPCM Dielectric	-0.02004424	Eh
Nuclear Repulsion	1413.11184223	Eh
Dispersion correction	-0.020799860	Eh

Report data

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