esprocarb_CONF26_water

Title:	esprocarb_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367969
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_CONF26_water
S	-0.465810	2.191808	0.284560
O	0.305751	0.202947	1.815263
N	1.674835	0.616947	0.048342
C	2.481902	-0.587512	0.298295
C	2.144981	-1.692188	-0.723822
C	3.965349	-0.246458	0.345497
C	2.817582	-3.005641	-0.334164
C	0.640623	-1.908486	-0.870865
C	1.957107	1.385058	-1.158552
C	0.594875	0.839683	0.814070
C	2.664840	2.703802	-0.898102
C	-2.030580	1.649913	1.041532
C	-2.533829	0.361163	0.461584
C	-2.904294	0.287754	-0.880519
C	-2.620894	-0.785808	1.244144
C	-3.341339	-0.908087	-1.428651
C	-3.057251	-1.986157	0.696567
C	-3.412816	-2.052641	-0.642414
H	2.197915	-0.952828	1.284681
H	2.543371	-1.392032	-1.699998
H	4.358684	0.046830	-0.629170
H	4.158602	0.561865	1.050346
H	4.539881	-1.108133	0.681344
H	3.904776	-2.933386	-0.313876
H	2.485878	-3.340124	0.651710
H	2.562328	-3.788993	-1.049102
H	0.121560	-1.023857	-1.242916
H	0.445315	-2.712335	-1.582095
H	0.183408	-2.195154	0.078548
H	2.575141	0.766693	-1.807309
H	1.032036	1.552628	-1.712948
H	3.624766	2.549373	-0.406304
H	2.849957	3.213306	-1.843906
H	2.072458	3.373822	-0.274094
H	-2.714243	2.471868	0.821488
H	-1.925629	1.598001	2.123665
H	-2.844461	1.172681	-1.503173
H	-2.344878	-0.742999	2.290107
H	-3.627692	-0.948215	-2.471660
H	-3.111893	-2.870539	1.318104
H	-3.749077	-2.987465	-1.071762

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	C10	1.798242
S1	C12	1.820759
O2	C10	1.221234
N3	C9	1.458172
N3	C4	1.471243
N3	C10	1.342484
C4	C6	1.522879
C4	H19	1.089524
C4	C5	1.542254
C5	C8	1.526925
C5	H20	1.096233
C5	C7	1.526232
C6	H21	1.091195
C6	H23	1.088744
C6	H22	1.089745
C7	H26	1.090840
C7	H24	1.089781
C7	H25	1.092636
C8	H27	1.091062
C8	H28	1.090948
C8	H29	1.092066
C9	C11	1.519146
C9	H30	1.088681
C9	H31	1.091417
C11	H32	1.089574
C11	H34	1.090518
C11	H33	1.090141
C12	H36	1.088449
C12	H35	1.091524
C12	C13	1.500159
C13	C14	1.394229
C13	C15	1.391231
C14	H37	1.083685
C14	C16	1.386179
C15	H38	1.082615
C15	C17	1.389635
C16	C18	1.390425
C16	H39	1.082347
C17	C18	1.386981
C17	H40	1.082324
C18	H41	1.082269

Solvation input


CPCM Dielectric	-0.02541685Eh
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	-1113.72621611	Eh
Nuclear Repulsion	1547.70537010	Eh
Electronic Energy	-2661.43158621	Eh
One Electron Energy	-4596.33564258	Eh
Two Electron Energy	1934.90405637	Eh
Potential Energy	-2223.38163285	Eh
Kinetic Energy	1109.65541674	Eh
Virial Ratio	2.00366853
Dispersion correction	-0.022371799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.06616	-17.27390	0.79226
y	-9.22658	9.28131	0.05474
z	-7.40880	5.86076	-1.54805
μ [Debye]			4.42237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72621611	Eh
Final Single Point Energy	-1113.74858791
CPCM Dielectric	-0.02541685	Eh
Nuclear Repulsion	1547.7053701	Eh
Dispersion correction	-0.022371799	Eh

Report data

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