Bensultap_CONF34_octanol

Title:	Bensultap_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343299
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_CONF34_octanol
S	1.386969	-2.156793	-1.309950
S	0.626880	1.021893	2.392937
S	-0.646477	-1.804536	-1.567184
S	0.130068	2.963226	1.778901
O	-0.896810	-2.231717	-2.934837
O	-0.961947	-0.445997	-1.150584
O	1.348510	3.724725	1.550187
O	-0.827200	3.387251	2.787890
N	3.345235	0.159350	-0.588041
C	2.115662	0.077818	0.174148
C	1.659496	-1.369648	0.305634
C	2.219450	0.723673	1.563925
C	4.537873	-0.302744	0.090576
C	3.545281	1.451208	-1.203662
C	-1.458324	-2.914016	-0.452884
C	-0.725663	2.807538	0.240479
C	-1.661651	-4.229304	-0.851329
C	-0.046301	3.054359	-0.943572
C	-1.864134	-2.454312	0.793175
C	-2.074150	2.475238	0.260407
C	-2.283519	-5.101006	0.026246
C	-0.741919	2.959374	-2.139186
C	-2.475459	-3.344325	1.663805
C	-2.754283	2.391348	-0.942617
C	-2.684913	-4.661419	1.281839
C	-2.090343	2.632592	-2.138458
H	1.357166	0.614928	-0.398464
H	2.411785	-1.985910	0.801729
H	0.758948	-1.463398	0.915603
H	2.760614	0.081506	2.264003
H	2.765271	1.667824	1.531950
H	4.390497	-1.292117	0.524713
H	4.892707	0.362756	0.890286
H	5.349814	-0.395630	-0.632838
H	3.720226	2.272762	-0.492426
H	2.680400	1.713351	-1.814670
H	4.411394	1.409249	-1.866876
H	-1.346923	-4.575336	-1.827153
H	1.001637	3.321208	-0.944961
H	-1.714676	-1.424598	1.090280
H	-2.593943	2.287239	1.190720
H	-2.457129	-6.125901	-0.273084
H	-0.227397	3.149497	-3.071542
H	-2.792597	-3.001831	2.639608
H	-3.806028	2.138967	-0.944180
H	-3.166063	-5.350040	1.963870
H	-2.628561	2.565850	-3.074735

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	1.817685
S1	S3	2.079701
S2	S4	2.095862
S2	C12	1.820021
S3	O6	1.455577
S3	C15	1.769663
S3	O5	1.454519
S4	O7	1.454920
S4	O8	1.454035
S4	C16	1.767274
N9	C13	1.447908
N9	C10	1.448941
N9	C14	1.444958
C10	H27	1.091645
C10	C11	1.523330
C10	C12	1.536028
C11	H29	1.091713
C11	H28	1.091709
C12	H31	1.091038
C12	H30	1.093319
C13	H34	1.091423
C13	H33	1.099242
C13	H32	1.090437
C14	H35	1.100642
C14	H36	1.090903
C14	H37	1.091680
C15	C17	1.389274
C15	C19	1.388767
C16	C20	1.388970
C16	C18	1.387238
C17	C21	1.384457
C17	H38	1.082139
C18	H39	1.081381
C18	C22	1.386506
C19	C23	1.387025
C19	H40	1.082091
C20	C24	1.384516
C20	H41	1.082132
C21	C25	1.389557
C21	H42	1.081734
C22	H43	1.081743
C22	C26	1.387456
C23	C25	1.387266
C23	H44	1.081698
C24	C26	1.388903
C24	H45	1.081604
C25	H46	1.082068
C26	H47	1.082011

Solvation input


CPCM Dielectric	-0.04254407Eh
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	-2608.99380037	Eh
Nuclear Repulsion	3316.61288043	Eh
Electronic Energy	-5925.60668080	Eh
One Electron Energy	-10187.15221514	Eh
Two Electron Energy	4261.54553434	Eh
Potential Energy	-5210.46865407	Eh
Kinetic Energy	2601.47485370	Eh
Virial Ratio	2.00289026
Dispersion correction	-0.031953802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.38839	-13.84763	0.54076
y	-3.72244	1.10456	-2.61787
z	-1.85725	2.33452	0.47727
μ [Debye]			6.90203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.99380037	Eh
Final Single Point Energy	-2609.02575417
CPCM Dielectric	-0.04254407	Eh
Nuclear Repulsion	3316.61288043	Eh
Dispersion correction	-0.031953802	Eh

Report data

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