Bensultap_CONF163_water

Title:	Bensultap_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343294
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_CONF163_water
S	-0.564043	-1.125946	1.387146
S	2.746308	2.427367	0.387184
S	-1.815255	-1.622572	-0.204928
S	1.200473	3.702558	0.936207
O	-1.385677	-0.964298	-1.431635
O	-3.151011	-1.375676	0.322734
O	1.629300	4.989296	0.403331
O	0.913235	3.579635	2.359762
N	2.664505	-0.346727	-1.030096
C	1.631174	-0.084656	-0.042644
C	1.067072	-1.357794	0.610296
C	2.136785	0.845814	1.051999
C	3.731328	-1.219702	-0.573132
C	2.116968	-0.825907	-2.283429
C	-1.582642	-3.362192	-0.409244
C	-0.204987	3.124328	0.034418
C	-2.115744	-4.219944	0.546136
C	-0.224611	3.294760	-1.345517
C	-0.885168	-3.832848	-1.511913
C	-1.245599	2.508256	0.712639
C	-1.942893	-5.582933	0.384197
C	-1.323198	2.841251	-2.053781
C	-0.723913	-5.202990	-1.659351
C	-2.339054	2.059546	-0.013759
C	-1.249465	-6.073339	-0.716632
C	-2.378503	2.226757	-1.388973
H	0.817934	0.422689	-0.566720
H	1.004660	-2.185945	-0.099434
H	1.708459	-1.711057	1.420899
H	1.367475	1.044621	1.800330
H	2.972856	0.407434	1.598651
H	4.547635	-1.199750	-1.296329
H	3.430257	-2.269228	-0.454721
H	4.143239	-0.882849	0.377852
H	1.654480	-1.821628	-2.223900
H	2.913404	-0.886876	-3.026313
H	1.369893	-0.127297	-2.660937
H	-2.653668	-3.841037	1.405194
H	0.596987	3.767348	-1.867447
H	-0.472456	-3.157400	-2.248515
H	-1.217451	2.373445	1.784303
H	-2.352461	-6.264179	1.117240
H	-1.356217	2.967433	-3.127142
H	-0.186458	-5.585445	-2.515939
H	-3.157162	1.577298	0.501890
H	-1.119749	-7.140221	-0.838065
H	-3.232522	1.871862	-1.950028

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	2.084915
S1	C11	1.821479
S2	C12	1.820661
S2	S4	2.077774
S3	O6	1.457268
S3	C15	1.766955
S3	O5	1.456939
S4	C16	1.767170
S4	O7	1.457239
S4	O8	1.457438
N9	C10	1.453106
N9	C13	1.452244
N9	C14	1.449225
C10	H27	1.092435
C10	C12	1.523043
C10	C11	1.537993
C11	H29	1.092359
C11	H28	1.092450
C12	H30	1.091495
C12	H31	1.090880
C13	H34	1.089730
C13	H33	1.098258
C13	H32	1.090765
C14	H36	1.090827
C14	H35	1.099500
C14	H37	1.090270
C15	C17	1.390211
C15	C19	1.387035
C16	C18	1.390558
C16	C20	1.386507
C17	C21	1.383416
C17	H38	1.082088
C18	C22	1.383547
C18	H39	1.082023
C19	H40	1.081269
C19	C23	1.387455
C20	H41	1.080477
C20	C24	1.387313
C21	H42	1.081293
C21	C25	1.390383
C22	H43	1.081257
C22	C26	1.390410
C23	C25	1.386518
C23	H44	1.081144
C24	H45	1.080628
C24	C26	1.385904
C25	H46	1.081577
C26	H47	1.081703

Solvation input


CPCM Dielectric	-0.05178130Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2608.99095999	Eh
Nuclear Repulsion	3313.54853364	Eh
Electronic Energy	-5922.53949362	Eh
One Electron Energy	-10180.32386488	Eh
Two Electron Energy	4257.78437125	Eh
Potential Energy	-5210.46684089	Eh
Kinetic Energy	2601.47588090	Eh
Virial Ratio	2.00288878
Dispersion correction	-0.033462045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.04862	-9.41960	0.62902
y	-21.33449	15.69661	-5.63788
z	-11.00700	9.89970	-1.10730
μ [Debye]			14.69140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.99095999	Eh
Final Single Point Energy	-2609.02442203
CPCM Dielectric	-0.0517813	Eh
Nuclear Repulsion	3313.54853364	Eh
Dispersion correction	-0.033462045	Eh

Report data

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