prosulfocarb_CONF7_octanol

Title:	prosulfocarb_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365971
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_CONF7_octanol
S	-0.137417	-1.334063	0.331005
O	-0.458006	0.879082	1.740712
N	-2.091156	0.452208	0.226372
C	-2.859737	1.637993	0.591756
C	-2.669062	-0.407968	-0.795320
C	-2.678344	2.798750	-0.378923
C	-3.540955	-1.524501	-0.235930
C	-0.939300	0.185346	0.862737
C	-1.246513	3.294527	-0.502498
C	-4.116500	-2.384588	-1.349634
C	1.427482	-1.244887	1.253910
C	2.548013	-0.673428	0.438406
C	3.468362	-1.520643	-0.171650
C	2.682837	0.702849	0.262086
C	4.503811	-1.007872	-0.941906
C	3.715881	1.216421	-0.507361
C	4.629495	0.362792	-1.113367
H	-2.586057	1.943701	1.600065
H	-3.913098	1.350718	0.627531
H	-1.879177	-0.816996	-1.429640
H	-3.266975	0.226780	-1.452292
H	-3.057916	2.518665	-1.365858
H	-3.322120	3.611060	-0.030637
H	-2.956302	-2.145544	0.447019
H	-4.351342	-1.088684	0.354979
H	-0.583990	2.529328	-0.910912
H	-1.195382	4.153595	-1.173005
H	-0.842057	3.606616	0.461614
H	-4.742156	-3.182130	-0.947985
H	-4.732966	-1.796764	-2.032624
H	-3.326316	-2.853238	-1.939430
H	1.250513	-0.678893	2.167321
H	1.647414	-2.272441	1.545098
H	3.376702	-2.592798	-0.041775
H	1.978755	1.378527	0.731821
H	5.212468	-1.681536	-1.406867
H	3.809874	2.287655	-0.632854
H	5.435986	0.765263	-1.712890

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	1.798432
S1	C11	1.818960
O2	C8	1.218094
N3	C8	1.342739
N3	C4	1.459558
N3	C5	1.455243
C4	H18	1.088598
C4	H19	1.092418
C4	C6	1.523968
C5	H21	1.091795
C5	C7	1.523076
C5	H20	1.092513
C6	H23	1.093434
C6	C9	1.520265
C6	H22	1.093875
C7	H24	1.092672
C7	H25	1.093543
C7	C10	1.520309
C9	H27	1.090959
C9	H26	1.091452
C9	H28	1.091099
C10	H29	1.090340
C10	H31	1.091734
C10	H30	1.091807
C11	H33	1.090425
C11	H32	1.089030
C11	C12	1.499067
C12	C13	1.391756
C12	C14	1.394060
C13	C15	1.388662
C13	H34	1.083875
C14	H35	1.083016
C14	C16	1.386717
C15	C17	1.387053
C15	H36	1.082685
C16	C17	1.389466
C16	H37	1.082647
C17	H38	1.082515

Solvation input


CPCM Dielectric	-0.01933431Eh
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	-1074.42309663	Eh
Nuclear Repulsion	1343.56073196	Eh
Electronic Energy	-2417.98382858	Eh
One Electron Energy	-4135.74654198	Eh
Two Electron Energy	1717.76271339	Eh
Potential Energy	-2144.97161201	Eh
Kinetic Energy	1070.54851538	Eh
Virial Ratio	2.00361925
Dispersion correction	-0.016727183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.93877	15.84578	-1.09299
y	4.97857	-5.27313	-0.29456
z	-6.94509	5.95962	-0.98547
μ [Debye]			3.81486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42309663	Eh
Final Single Point Energy	-1074.43982381
CPCM Dielectric	-0.01933431	Eh
Nuclear Repulsion	1343.56073196	Eh
Dispersion correction	-0.016727183	Eh

Report data

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