Bensultap_CONF61_octanol

Title:	Bensultap_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343296
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21NO4S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Bensultap_CONF61_octanol
S	2.104084	-2.551035	0.244471
S	1.492319	2.172515	1.793843
S	0.617595	-3.055068	-1.145065
S	-0.508290	1.634245	2.063644
O	0.463749	-4.487680	-0.951680
O	0.975613	-2.519261	-2.449965
O	-0.956062	2.343165	3.252506
O	-0.611739	0.181608	2.021983
N	2.415560	1.331256	-1.088516
C	2.054760	0.244580	-0.202948
C	2.827938	-1.053862	-0.487086
C	2.233059	0.602808	1.268028
C	1.951022	1.141195	-2.446487
C	3.803479	1.742622	-1.056793
C	-0.876122	-2.274433	-0.602999
C	-1.402250	2.296631	0.676142
C	-1.377784	-1.186916	-1.303008
C	-0.788931	2.522035	-0.544782
C	-1.541126	-2.812398	0.492365
C	-2.765684	2.499843	0.858569
C	-2.577043	-0.625961	-0.888987
C	-1.563247	2.954776	-1.612399
C	-2.734581	-2.237187	0.894132
C	-3.524064	2.932439	-0.217673
C	-3.252425	-1.148303	0.203936
C	-2.925900	3.157377	-1.451166
H	0.990752	0.054703	-0.372931
H	2.955093	-1.227960	-1.555448
H	3.834372	-1.019677	-0.060133
H	1.856347	-0.191528	1.911537
H	3.287614	0.723737	1.529087
H	0.903910	0.835285	-2.450298
H	2.518546	0.393756	-3.018900
H	2.021638	2.084630	-2.990904
H	4.137474	1.950484	-0.040376
H	3.914039	2.670567	-1.619611
H	4.497917	1.012618	-1.494802
H	-0.857454	-0.780058	-2.159408
H	0.279042	2.386120	-0.670729
H	-1.146405	-3.665436	1.028780
H	-3.241348	2.331009	1.815844
H	-2.982568	0.219552	-1.428161
H	-1.093014	3.138190	-2.569488
H	-3.262459	-2.643625	1.746346
H	-4.585296	3.098583	-0.088538
H	-4.186286	-0.703465	0.522134
H	-3.523599	3.499733	-2.285914

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	1.816774
S1	S3	2.096308
S2	S4	2.089250
S2	C12	1.813603
S3	O6	1.455345
S3	O5	1.453769
S3	C15	1.770428
S4	O7	1.454806
S4	C16	1.778505
S4	O8	1.456912
N9	C14	1.447946
N9	C13	1.447758
N9	C10	1.447505
C10	C12	1.524430
C10	C11	1.537690
C10	H27	1.094103
C11	H29	1.093786
C11	H28	1.089897
C12	H31	1.093097
C12	H30	1.089489
C13	H34	1.091534
C13	H32	1.090889
C13	H33	1.099275
C14	H35	1.089891
C14	H36	1.090903
C14	H37	1.098636
C15	C19	1.389769
C15	C17	1.387217
C16	C20	1.390513
C16	C18	1.384783
C17	H38	1.081526
C17	C21	1.387194
C18	C22	1.388033
C18	H39	1.083929
C19	C23	1.384420
C19	H40	1.082229
C20	C24	1.385849
C20	H41	1.082191
C21	H42	1.081689
C21	C25	1.386890
C22	H43	1.082025
C22	C26	1.387035
C23	H44	1.081719
C23	C25	1.389317
C24	H45	1.081893
C24	C26	1.389209
C25	H46	1.082232
C26	H47	1.082246

Solvation input


CPCM Dielectric	-0.04294311Eh
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	-2608.98821257	Eh
Nuclear Repulsion	3411.80743102	Eh
Electronic Energy	-6020.79564359	Eh
One Electron Energy	-10376.83891645	Eh
Two Electron Energy	4356.04327286	Eh
Potential Energy	-5210.46301369	Eh
Kinetic Energy	2601.47480112	Eh
Virial Ratio	2.00288814
Dispersion correction	-0.036947788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.49900	-5.49453	0.00447
y	12.88885	-10.45890	2.42995
z	-14.25535	12.78135	-1.47401
μ [Debye]			7.22396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.98821257	Eh
Final Single Point Energy	-2609.02516036
CPCM Dielectric	-0.04294311	Eh
Nuclear Repulsion	3411.80743102	Eh
Dispersion correction	-0.036947788	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License