Bensultap_CONF347_gas

Title:	Bensultap_CONF347_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343306
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_CONF347_gas
S	-0.773952	-0.479824	0.824853
S	1.923092	1.813062	1.061348
S	-1.496630	-1.363505	-0.927281
S	0.994585	3.525416	0.268728
O	-0.676671	-0.968089	-2.061113
O	-2.918009	-1.080676	-0.900875
O	1.509799	3.753228	-1.067195
O	1.123043	4.504956	1.326227
N	3.204195	-1.322665	0.256972
C	1.918203	-0.754235	-0.091724
C	0.891534	-1.192946	0.954622
C	1.882961	0.746939	-0.414991
C	3.916864	-0.689083	1.343025
C	4.062444	-1.541138	-0.882897
C	-1.252573	-3.102444	-0.668609
C	-0.696291	3.021895	0.131408
C	-2.041353	-3.753885	0.270360
C	-1.487487	3.021670	1.271658
C	-0.304780	-3.780909	-1.418339
C	-1.176213	2.571084	-1.089137
C	-1.865171	-5.112483	0.463542
C	-2.783684	2.545718	1.182503
C	-0.140273	-5.143416	-1.215676
C	-2.470612	2.080174	-1.158292
C	-0.916502	-5.806126	-0.278079
C	-3.269136	2.062361	-0.025306
H	1.633588	-1.229297	-1.033257
H	0.829144	-2.281703	0.968337
H	1.191071	-0.885164	1.958741
H	2.710628	1.015385	-1.070606
H	0.957381	0.942998	-0.956228
H	4.333580	0.297266	1.092804
H	4.747771	-1.327275	1.648272
H	3.280414	-0.566515	2.220043
H	4.435462	-0.618242	-1.352334
H	3.536675	-2.116101	-1.646377
H	4.933217	-2.123287	-0.578243
H	-2.781311	-3.208683	0.841028
H	-1.098370	3.387258	2.212306
H	0.287921	-3.259117	-2.156894
H	-0.553377	2.598701	-1.972497
H	-2.473270	-5.634359	1.189775
H	-3.413880	2.540575	2.061605
H	0.593387	-5.685522	-1.796504
H	-2.850527	1.702671	-2.096939
H	-0.785229	-6.868859	-0.124229
H	-4.271958	1.662413	-0.083374

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	2.091203
S1	C11	1.816377
S2	S4	2.102981
S2	C12	1.821484
S3	C15	1.774932
S3	O6	1.449485
S3	O5	1.454050
S4	O8	1.447171
S4	O7	1.449839
S4	C16	1.769591
N9	C10	1.448612
N9	C14	1.443476
N9	C13	1.445280
C10	C12	1.535991
C10	C11	1.530149
C10	H27	1.092325
C11	H29	1.092111
C11	H28	1.090629
C12	H30	1.089462
C12	H31	1.089989
C13	H34	1.090528
C13	H32	1.099612
C13	H33	1.091270
C14	H37	1.090852
C14	H36	1.090833
C14	H35	1.100568
C15	C19	1.385901
C15	C17	1.388601
C16	C18	1.387862
C16	C20	1.386826
C17	C21	1.383527
C17	H38	1.081871
C18	H39	1.081612
C18	C22	1.383693
C19	C23	1.387285
C19	H40	1.081215
C20	C24	1.386089
C20	H41	1.081209
C21	C25	1.389646
C21	H42	1.081459
C22	C26	1.388560
C22	H43	1.081663
C23	H44	1.081433
C23	C25	1.385931
C24	C26	1.386223
C24	H45	1.080695
C25	H46	1.081806
C26	H47	1.081195

Total SCF energy

	Value	Units
Total Energy	-2608.95610429	Eh
Nuclear Repulsion	3368.16398238	Eh
Electronic Energy	-5977.12008666	Eh
One Electron Energy	-10289.26815142	Eh
Two Electron Energy	4312.14806475	Eh
Potential Energy	-5210.51880611	Eh
Kinetic Energy	2601.56270183	Eh
Virial Ratio	2.00284191
Dispersion correction	-0.033501663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.43241	-14.54770	-0.11529
y	-20.01393	16.73321	-3.28073
z	0.22621	0.30742	0.53362
μ [Debye]			8.45362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.95610429	Eh
Final Single Point Energy	-2608.98960595
Nuclear Repulsion	3368.16398238	Eh
Dispersion correction	-0.033501663	Eh

Report data

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