Bensultap_CONF349_water

Title:	Bensultap_CONF349_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343292
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_CONF349_water
S	-1.150992	-0.780953	1.189822
S	2.348035	2.679164	0.925356
S	-1.537542	-1.672957	-0.650371
S	1.395329	3.165623	-0.862666
O	-0.542282	-1.275864	-1.638061
O	-2.942873	-1.367176	-0.881704
O	1.616277	2.131944	-1.866858
O	1.872371	4.516693	-1.131121
N	2.909953	-0.466113	0.574090
C	1.531052	-0.042877	0.715683
C	0.630840	-1.103382	1.373769
C	1.386075	1.253990	1.503662
C	3.532448	-0.926456	1.800988
C	3.078506	-1.436004	-0.489939
C	-1.357856	-3.405628	-0.350936
C	-0.327280	3.203476	-0.469909
C	-0.240928	-4.074717	-0.830354
C	-0.792458	4.205217	0.374716
C	-2.357187	-4.055988	0.363749
C	-1.169342	2.237997	-0.999898
C	-0.129590	-5.436603	-0.585890
C	-2.140290	4.235557	0.685345
C	-2.229014	-5.413554	0.597711
C	-2.519003	2.286037	-0.680708
C	-1.118181	-6.102051	0.123333
C	-3.001243	3.278990	0.157512
H	1.156718	0.127387	-0.293484
H	0.846559	-2.107626	1.002117
H	0.782504	-1.145189	2.454920
H	0.338956	1.555363	1.567481
H	1.723004	1.133959	2.536682
H	3.421977	-0.194226	2.600603
H	4.603014	-1.053158	1.635563
H	3.146934	-1.886482	2.169399
H	2.690568	-1.037448	-1.427920
H	2.592053	-2.404534	-0.305051
H	4.141465	-1.634497	-0.633073
H	0.530972	-3.558914	-1.385068
H	-0.123869	4.947707	0.790774
H	-3.220948	-3.522249	0.737538
H	-0.793678	1.460330	-1.648970
H	0.732664	-5.974772	-0.954874
H	-2.520670	5.007477	1.340066
H	-2.998328	-5.935306	1.150019
H	-3.188706	1.539875	-1.085059
H	-1.025102	-7.163547	0.309761
H	-4.053523	3.309072	0.406424

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	2.081202
S1	C11	1.820089
S2	C12	1.814091
S2	S4	2.083582
S3	O5	1.457312
S3	C15	1.767512
S3	O6	1.456699
S4	O7	1.457982
S4	O8	1.457747
S4	C16	1.767222
N9	C13	1.450756
N9	C10	1.449326
N9	C14	1.449571
C10	C12	1.524399
C10	H27	1.089740
C10	C11	1.538873
C11	H28	1.092321
C11	H29	1.092537
C12	H31	1.093188
C12	H30	1.091493
C13	H32	1.089839
C13	H33	1.090656
C13	H34	1.098179
C14	H36	1.099486
C14	H35	1.090482
C14	H37	1.090765
C15	C17	1.387462
C15	C19	1.390110
C16	C20	1.386401
C16	C18	1.390420
C17	C21	1.388125
C17	H38	1.081476
C18	H39	1.082316
C18	C22	1.383496
C19	C23	1.383529
C19	H40	1.081979
C20	H41	1.080363
C20	C24	1.387723
C21	C25	1.386770
C21	H42	1.081322
C22	C26	1.390995
C22	H43	1.081300
C23	C25	1.390328
C23	H44	1.081255
C24	C26	1.386046
C24	H45	1.081092
C25	H46	1.081755
C26	H47	1.081737

Solvation input


CPCM Dielectric	-0.05469760Eh
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	-2608.98966096	Eh
Nuclear Repulsion	3309.50980677	Eh
Electronic Energy	-5918.49946773	Eh
One Electron Energy	-10172.92170798	Eh
Two Electron Energy	4254.42224025	Eh
Potential Energy	-5210.46557261	Eh
Kinetic Energy	2601.47591165	Eh
Virial Ratio	2.00288826
Dispersion correction	-0.033038594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.37423	-9.40533	-1.03111
y	-17.97438	14.13092	-3.84346
z	10.66626	-6.60168	4.06459
μ [Debye]			14.45839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.98966096	Eh
Final Single Point Energy	-2609.02269955
CPCM Dielectric	-0.0546976	Eh
Nuclear Repulsion	3309.50980677	Eh
Dispersion correction	-0.033038594	Eh

Report data

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