Bensultap_CONF349_octanol

Title:	Bensultap_CONF349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343298
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_CONF349_octanol
S	-1.137438	-0.832916	1.261625
S	2.334667	2.657810	0.946010
S	-1.560196	-1.677639	-0.596129
S	1.406255	3.122359	-0.864351
O	-0.567476	-1.270580	-1.580226
O	-2.964202	-1.354166	-0.798887
O	1.619547	2.063294	-1.840426
O	1.897352	4.462536	-1.149582
N	2.913341	-0.443137	0.610937
C	1.527755	-0.056147	0.745256
C	0.652869	-1.141874	1.394122
C	1.359630	1.242912	1.526584
C	3.562988	-0.899999	1.819676
C	3.151977	-1.329639	-0.504827
C	-1.395096	-3.418596	-0.333279
C	-0.320056	3.183601	-0.484328
C	-0.296939	-4.090762	-0.849607
C	-0.782555	4.202100	0.341080
C	-2.385341	-4.072700	0.390530
C	-1.168191	2.219787	-1.008058
C	-0.191199	-5.456965	-0.627737
C	-2.131863	4.248230	0.643574
C	-2.263971	-5.434680	0.601138
C	-2.519443	2.283386	-0.697609
C	-1.168634	-6.124799	0.094153
C	-2.997757	3.291243	0.124956
H	1.152649	0.105385	-0.264911
H	0.871651	-2.131121	0.984963
H	0.830575	-1.214733	2.469880
H	0.310917	1.542648	1.568733
H	1.678848	1.131077	2.566516
H	3.406993	-0.200931	2.642258
H	4.640294	-0.952019	1.651971
H	3.241471	-1.894760	2.161075
H	2.752541	-0.894969	-1.422309
H	2.719490	-2.335377	-0.390591
H	4.226880	-1.456932	-0.645147
H	0.464054	-3.573125	-1.417587
H	-0.109058	4.945337	0.748537
H	-3.237601	-3.537200	0.788437
H	-0.795480	1.432386	-1.647531
H	0.658185	-5.996544	-1.024563
H	-2.509385	5.033010	1.285197
H	-3.026591	-5.958897	1.161106
H	-3.193794	1.538663	-1.097849
H	-1.079784	-7.189884	0.263522
H	-4.051451	3.333116	0.367798

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	S3	2.084114
S1	C11	1.821595
S2	C12	1.813753
S2	S4	2.086902
S3	O5	1.455897
S3	C15	1.768412
S3	O6	1.454984
S4	O7	1.455965
S4	O8	1.455544
S4	C16	1.768705
N9	C10	1.444871
N9	C14	1.444909
N9	C13	1.446311
C10	C12	1.525219
C10	H27	1.089603
C10	C11	1.537939
C11	H28	1.092651
C11	H29	1.092769
C12	H31	1.093556
C12	H30	1.091521
C13	H34	1.099762
C13	H33	1.091522
C13	H32	1.090721
C14	H35	1.090991
C14	H36	1.100729
C14	H37	1.091471
C15	C17	1.387210
C15	C19	1.390085
C16	C20	1.386565
C16	C18	1.390160
C17	C21	1.388135
C17	H38	1.081508
C18	H39	1.082599
C18	C22	1.383569
C19	C23	1.383501
C19	H40	1.082330
C20	H41	1.080666
C20	C24	1.387914
C21	C25	1.386545
C21	H42	1.081698
C22	C26	1.390885
C22	H43	1.081704
C23	C25	1.390346
C23	H44	1.081645
C24	C26	1.386064
C24	H45	1.081459
C25	H46	1.082121
C26	H47	1.082126

Solvation input


CPCM Dielectric	-0.04357888Eh
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	-2608.99178219	Eh
Nuclear Repulsion	3307.70818444	Eh
Electronic Energy	-5916.69996663	Eh
One Electron Energy	-10169.29952714	Eh
Two Electron Energy	4252.59956050	Eh
Potential Energy	-5210.47020630	Eh
Kinetic Energy	2601.47842411	Eh
Virial Ratio	2.00288811
Dispersion correction	-0.032909772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63082	-9.59784	-0.96702
y	-17.46789	13.84138	-3.62652
z	10.18812	-6.55813	3.62999
μ [Debye]			13.27188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.99178219	Eh
Final Single Point Energy	-2609.02469196
CPCM Dielectric	-0.04357888	Eh
Nuclear Repulsion	3307.70818444	Eh
Dispersion correction	-0.032909772	Eh

Report data

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