esprocarb_CONF44_water

Title:	esprocarb_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367958
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF44_water
S	-0.495560	1.907208	0.512064
O	0.453532	0.574226	-1.550846
N	1.757098	0.498184	0.300726
C	2.787837	-0.339913	-0.341405
C	2.275255	-1.753978	-0.669505
C	3.472621	0.358409	-1.512144
C	3.438007	-2.649180	-1.089040
C	1.541020	-2.373329	0.514770
C	2.020728	0.914319	1.672696
C	0.673438	0.874657	-0.387665
C	2.888582	2.157252	1.756873
C	-1.972915	1.720781	-0.536788
C	-2.727773	0.462018	-0.231945
C	-2.504624	-0.710330	-0.950701
C	-3.661289	0.445623	0.802715
C	-3.191373	-1.874735	-0.632922
C	-4.352789	-0.715241	1.117263
C	-4.116304	-1.882123	0.401881
H	3.546720	-0.460524	0.436290
H	1.581430	-1.695971	-1.511559
H	3.697319	1.396011	-1.263157
H	4.421243	-0.129785	-1.731842
H	2.876817	0.346409	-2.423104
H	3.915030	-2.309964	-2.008432
H	4.204529	-2.693780	-0.311205
H	3.088624	-3.667651	-1.264613
H	0.655227	-1.805693	0.803007
H	1.208571	-3.383516	0.270542
H	2.190983	-2.446452	1.390480
H	1.079855	1.066115	2.201637
H	2.508185	0.082085	2.180346
H	2.416153	3.007938	1.264529
H	3.058290	2.424429	2.800117
H	3.862122	1.993881	1.292907
H	-1.680567	1.790543	-1.582589
H	-2.576378	2.599584	-0.308139
H	-1.795440	-0.718052	-1.767183
H	-3.850194	1.352334	1.365541
H	-3.004723	-2.777491	-1.200116
H	-5.078062	-0.708116	1.920655
H	-4.652798	-2.789485	0.646795

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	C12	1.821380
S1	C10	1.800619
O2	C10	1.221314
N3	C9	1.457728
N3	C4	1.475521
N3	C10	1.337884
C4	C5	1.539471
C4	H19	1.093279
C4	C6	1.525520
C5	C8	1.524862
C5	C7	1.526233
C5	H20	1.092617
C6	H21	1.090459
C6	H23	1.088565
C6	H22	1.089259
C7	H24	1.089908
C7	H26	1.090953
C7	H25	1.092965
C8	H29	1.093008
C8	H27	1.090835
C8	H28	1.091168
C9	H31	1.089925
C9	C11	1.518268
C9	H30	1.089983
C11	H32	1.090531
C11	H33	1.090203
C11	H34	1.090750
C12	H36	1.090295
C12	H35	1.088133
C12	C13	1.499074
C13	C15	1.393644
C13	C14	1.393128
C14	H37	1.081501
C14	C16	1.388685
C15	H38	1.083782
C15	C17	1.387342
C16	C18	1.387937
C16	H39	1.082366
C17	C18	1.388996
C17	H40	1.082363
C18	H41	1.082180

Solvation input


CPCM Dielectric	-0.02353270Eh
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	-1113.72479590	Eh
Nuclear Repulsion	1515.50890848	Eh
Electronic Energy	-2629.23370438	Eh
One Electron Energy	-4531.81464475	Eh
Two Electron Energy	1902.58094037	Eh
Potential Energy	-2223.38067205	Eh
Kinetic Energy	1109.65587614	Eh
Virial Ratio	2.00366683
Dispersion correction	-0.020643766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.63733	-19.77934	0.85800
y	-9.24694	9.05848	-0.18845
z	1.41598	-0.08130	1.33468
μ [Debye]			4.06134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7247959	Eh
Final Single Point Energy	-1113.74543967
CPCM Dielectric	-0.0235327	Eh
Nuclear Repulsion	1515.50890848	Eh
Dispersion correction	-0.020643766	Eh

Report data

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