Bensultap_CONF312_gas

Title:	Bensultap_CONF312_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343309
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_CONF312_gas
S	0.357405	-0.658494	2.518110
S	1.905505	1.623953	-1.629355
S	-1.416908	-1.660783	2.031632
S	-0.066038	1.801181	-2.395191
O	-2.385121	-0.734210	1.469252
O	-1.716133	-2.436882	3.216034
O	-0.658152	0.473960	-2.472862
O	0.062155	2.644146	-3.562941
N	3.089302	-0.400106	1.052782
C	1.903874	-0.551902	0.240090
C	0.712758	0.112830	0.909535
C	2.025346	-0.150854	-1.238933
C	4.068511	-1.440015	0.856959
C	3.690968	0.911545	1.067275
C	-0.884900	-2.745019	0.727487
C	-0.906948	2.723362	-1.134748
C	-1.166053	-2.426523	-0.591883
C	-0.615528	4.074970	-1.000345
C	-0.132823	-3.864304	1.061789
C	-1.822429	2.091514	-0.309557
C	-0.664525	-3.239050	-1.599635
C	-1.239289	4.793417	0.004601
C	0.353252	-4.670614	0.047584
C	-2.435221	2.822049	0.697732
C	0.093891	-4.354667	-1.281329
C	-2.142121	4.167423	0.855834
H	1.690311	-1.625739	0.212291
H	0.876771	1.175816	1.086694
H	-0.171215	0.050162	0.278589
H	2.989744	-0.466890	-1.641931
H	1.264059	-0.664665	-1.826572
H	4.589469	-1.396094	-0.112741
H	3.596854	-2.419502	0.942364
H	4.831288	-1.375664	1.634236
H	4.205020	1.182953	0.131622
H	4.433423	0.956539	1.865517
H	2.952973	1.686066	1.272762
H	-1.764098	-1.562055	-0.842469
H	0.083421	4.561497	-1.667713
H	0.070500	-4.099571	2.097945
H	-2.067061	1.047325	-0.435754
H	-0.871854	-2.992470	-2.631997
H	-1.022139	5.846431	0.122499
H	0.935570	-5.548404	0.293039
H	-3.136671	2.326815	1.354768
H	0.482312	-4.985298	-2.070044
H	-2.619696	4.734490	1.643801

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	1.818991
S1	S3	2.095097
S2	C12	1.821189
S2	S4	2.122474
S3	C15	1.777469
S3	O5	1.453357
S3	O6	1.447299
S4	O8	1.445913
S4	C16	1.773771
S4	O7	1.455386
N9	C10	1.445251
N9	C14	1.443136
N9	C13	1.441738
C10	C11	1.519468
C10	C12	1.537239
C10	H27	1.095220
C11	H28	1.090057
C11	H29	1.087855
C12	H30	1.091948
C12	H31	1.090357
C13	H33	1.090481
C13	H34	1.090930
C13	H32	1.101655
C14	H36	1.091079
C14	H37	1.089378
C14	H35	1.101525
C15	C19	1.389308
C15	C17	1.386082
C16	C18	1.389185
C16	C20	1.385019
C17	H38	1.080628
C17	C21	1.388270
C18	C22	1.383893
C18	H39	1.081951
C19	H40	1.081809
C19	C23	1.383841
C20	H41	1.079862
C20	C24	1.387021
C21	H42	1.081461
C21	C25	1.386043
C22	H43	1.081616
C22	C26	1.389810
C23	C25	1.390360
C23	H44	1.081600
C24	C26	1.385978
C24	H45	1.081196
C25	H46	1.081960
C26	H47	1.081913

Total SCF energy

	Value	Units
Total Energy	-2608.95654395	Eh
Nuclear Repulsion	3360.35096484	Eh
Electronic Energy	-5969.30750879	Eh
One Electron Energy	-10273.10384635	Eh
Two Electron Energy	4303.79633756	Eh
Potential Energy	-5210.49109894	Eh
Kinetic Energy	2601.53455498	Eh
Virial Ratio	2.00285293
Dispersion correction	-0.034348003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.82856	-17.24248	1.58609
y	-3.58461	3.41353	-0.17108
z	1.41540	-1.46449	-0.04909
μ [Debye]			4.05681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.95654395	Eh
Final Single Point Energy	-2608.99089195
Nuclear Repulsion	3360.35096484	Eh
Dispersion correction	-0.034348003	Eh

Report data

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