Bensultap_CONF10_gas

Title:	Bensultap_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343314
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_CONF10_gas
S	2.605045	-1.598623	1.044630
S	0.021073	0.767620	1.758820
S	1.703006	-3.313315	0.230991
S	-1.717250	1.199356	0.683222
O	1.828020	-4.271861	1.307183
O	2.261234	-3.551481	-1.087534
O	-2.767610	0.812584	1.604537
O	-1.637043	0.649137	-0.656696
N	1.563556	1.161520	-1.848995
C	1.506935	0.377390	-0.625953
C	2.725879	-0.528024	-0.418662
C	1.290320	1.306454	0.579929
C	1.245393	0.400115	-3.034759
C	2.749350	1.969650	-2.013434
C	-0.007425	-2.899401	0.025161
C	-1.696946	2.965251	0.524759
C	-0.780743	-2.667032	1.153863
C	-2.241405	3.739592	1.539313
C	-0.548583	-2.857378	-1.251042
C	-1.139195	3.535501	-0.611737
C	-2.122964	-2.372904	0.995215
C	-2.222960	5.117877	1.409363
C	-1.897504	-2.570903	-1.392879
C	-1.119772	4.918068	-0.720928
C	-2.679255	-2.326519	-0.275731
C	-1.660088	5.705715	0.284335
H	0.629209	-0.261333	-0.722255
H	2.918795	-1.161605	-1.285821
H	3.632840	0.058860	-0.253092
H	2.186773	1.408362	1.197133
H	1.037305	2.312424	0.241629
H	0.290411	-0.107266	-2.899221
H	1.999984	-0.352161	-3.308753
H	1.141169	1.076633	-3.884385
H	2.946645	2.554799	-1.113310
H	2.594187	2.680570	-2.826472
H	3.661129	1.402031	-2.250310
H	-0.340843	-2.701215	2.141333
H	-2.681290	3.273856	2.410554
H	0.068905	-3.051164	-2.116951
H	-0.720575	2.913297	-1.392948
H	-2.734370	-2.169106	1.862541
H	-2.652102	5.734825	2.187056
H	-2.334310	-2.530269	-2.381274
H	-0.687067	5.378086	-1.598976
H	-3.726617	-2.084652	-0.393318
H	-1.647256	6.783379	0.189901

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	1.817142
S1	S3	2.101393
S2	C12	1.814143
S2	S4	2.089276
S3	C15	1.771797
S3	O5	1.446592
S3	O6	1.451499
S4	C16	1.773107
S4	O7	1.449714
S4	O8	1.450708
N9	C10	1.453925
N9	C13	1.444646
N9	C14	1.444376
C10	C12	1.537606
C10	H27	1.089791
C10	C11	1.532504
C11	H29	1.092897
C11	H28	1.091149
C12	H30	1.093140
C12	H31	1.091072
C13	H34	1.091056
C13	H33	1.100182
C13	H32	1.089861
C14	H36	1.091107
C14	H37	1.099837
C14	H35	1.091580
C15	C17	1.387798
C15	C19	1.386835
C16	C18	1.387573
C16	C20	1.388486
C17	C21	1.383198
C17	H38	1.081563
C18	C22	1.384520
C18	H39	1.081420
C19	C23	1.386280
C19	H40	1.081038
C20	C24	1.387008
C20	H41	1.082899
C21	C25	1.388134
C21	H42	1.080558
C22	C26	1.388548
C22	H43	1.081478
C23	C25	1.385236
C23	H44	1.081377
C24	C26	1.386681
C24	H45	1.081581
C25	H46	1.081339
C26	H47	1.081870

Total SCF energy

	Value	Units
Total Energy	-2608.95566632	Eh
Nuclear Repulsion	3387.22652052	Eh
Electronic Energy	-5996.18218685	Eh
One Electron Energy	-10327.62788274	Eh
Two Electron Energy	4331.44569590	Eh
Potential Energy	-5210.52045597	Eh
Kinetic Energy	2601.56478964	Eh
Virial Ratio	2.00284094
Dispersion correction	-0.035326001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.03239	-5.21416	-0.18177
y	19.51477	-16.32446	3.19031
z	-17.55446	16.81520	-0.73926
μ [Debye]			8.33679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.95566632	Eh
Final Single Point Energy	-2608.99099232
Nuclear Repulsion	3387.22652052	Eh
Dispersion correction	-0.035326001	Eh

Report data

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