Bensultap_CONF85_octanol

Title:	Bensultap_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343295
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_CONF85_octanol
S	2.545108	-2.559445	-0.647580
S	-0.086004	0.298809	2.084171
S	0.859038	-3.216307	-1.689697
S	-0.203823	2.376324	2.113406
O	1.059956	-4.654838	-1.756452
O	0.706232	-2.427112	-2.902433
O	1.125254	2.966517	2.174942
O	-1.140946	2.597515	3.208737
N	1.184270	1.335948	-0.748548
C	1.344532	-0.022816	-0.280966
C	2.503193	-0.768502	-0.957795
C	1.467247	-0.072559	1.232698
C	0.482287	1.423534	-2.008580
C	2.385326	2.142786	-0.755499
C	-0.539644	-2.897144	-0.645112
C	-1.017777	2.930095	0.634170
C	-1.615700	-2.185776	-1.154769
C	-2.151594	2.267242	0.188132
C	-0.540894	-3.403347	0.648398
C	-0.589884	4.113304	0.052424
C	-2.713571	-1.963911	-0.335474
C	-2.850660	2.787849	-0.888653
C	-1.640594	-3.165360	1.454928
C	-1.309332	4.630167	-1.016013
C	-2.724305	-2.447051	0.964159
C	-2.433927	3.970003	-1.487755
H	0.416543	-0.534122	-0.538167
H	2.504928	-0.606618	-2.035295
H	3.472703	-0.430273	-0.583388
H	1.692208	-1.086677	1.573331
H	2.260765	0.565010	1.623302
H	1.053395	1.038121	-2.866240
H	0.244131	2.466438	-2.221867
H	-0.457280	0.872362	-1.958812
H	3.077359	1.897057	-1.572953
H	2.933726	2.052735	0.181031
H	2.114160	3.193734	-0.869724
H	-1.605824	-1.797455	-2.163792
H	-2.481274	1.344686	0.649136
H	0.301419	-3.962156	1.035923
H	0.288786	4.630303	0.411919
H	-3.559563	-1.408404	-0.717731
H	-3.725769	2.269871	-1.257322
H	-1.651269	-3.542635	2.468447
H	-0.984538	5.552235	-1.479627
H	-3.579054	-2.261973	1.601285
H	-2.985876	4.374720	-2.325747

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	1.818094
S1	S3	2.088135
S2	C12	1.809837
S2	S4	2.081059
S3	O5	1.454027
S3	O6	1.454959
S3	C15	1.774636
S4	C16	1.776886
S4	O8	1.458381
S4	O7	1.455527
N9	C10	1.445876
N9	C14	1.446918
N9	C13	1.445037
C10	C12	1.519445
C10	H27	1.090298
C10	C11	1.535135
C11	H28	1.089594
C11	H29	1.092945
C12	H30	1.093194
C12	H31	1.090292
C13	H32	1.100131
C13	H33	1.090806
C13	H34	1.090437
C14	H36	1.089009
C14	H37	1.091362
C14	H35	1.098874
C15	C17	1.386972
C15	C19	1.389032
C16	C20	1.386183
C16	C18	1.387035
C17	C21	1.387728
C17	H38	1.081211
C18	H39	1.082739
C18	C22	1.385349
C19	C23	1.384366
C19	H40	1.082559
C20	C24	1.387916
C20	H41	1.081011
C21	C25	1.386573
C21	H42	1.081855
C22	C26	1.389272
C22	H43	1.081681
C23	H44	1.081513
C23	C25	1.389695
C24	C26	1.386748
C24	H45	1.081960
C25	H46	1.082026
C26	H47	1.081977

Solvation input


CPCM Dielectric	-0.04270353Eh
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	-2608.98863341	Eh
Nuclear Repulsion	3380.85656972	Eh
Electronic Energy	-5989.84520314	Eh
One Electron Energy	-10313.88848090	Eh
Two Electron Energy	4324.04327776	Eh
Potential Energy	-5210.49809573	Eh
Kinetic Energy	2601.50946232	Eh
Virial Ratio	2.00287494
Dispersion correction	-0.036778585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69977	-0.06559	-0.76536
y	13.89256	-12.96881	0.92375
z	-10.28775	9.23991	-1.04784
μ [Debye]			4.04860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.98863341	Eh
Final Single Point Energy	-2609.025412
CPCM Dielectric	-0.04270353	Eh
Nuclear Repulsion	3380.85656972	Eh
Dispersion correction	-0.036778585	Eh

Report data

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