esprocarb_CONF60_water

Title:	esprocarb_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367948
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_CONF60_water
S	-0.444536	1.889089	0.565625
O	0.414137	-0.309992	1.733589
N	1.831736	0.579382	0.192612
C	2.879331	-0.419138	0.469452
C	2.944959	-1.503142	-0.618744
C	4.223562	0.260966	0.711927
C	4.026249	-2.529376	-0.290249
C	1.606522	-2.210583	-0.800879
C	2.029871	1.514439	-0.912102
C	0.686621	0.532626	0.892088
C	1.332600	1.132390	-2.207918
C	-1.943094	1.304135	1.415646
C	-2.761671	0.382048	0.563585
C	-2.674804	-1.000892	0.701553
C	-3.623236	0.906902	-0.398543
C	-3.427877	-1.839683	-0.110139
C	-4.378257	0.070956	-1.207257
C	-4.280161	-1.307970	-1.067628
H	2.593394	-0.907166	1.401268
H	3.220015	-1.022952	-1.564970
H	4.713195	0.577504	-0.210144
H	4.112500	1.132758	1.356638
H	4.901436	-0.425390	1.216709
H	4.014468	-3.339353	-1.021008
H	5.028292	-2.101517	-0.300860
H	3.862064	-2.974063	0.694423
H	0.799146	-1.529285	-1.070975
H	1.675960	-2.955208	-1.595456
H	1.311396	-2.733398	0.111579
H	1.732775	2.518535	-0.601601
H	3.100670	1.587383	-1.089994
H	1.493918	1.919429	-2.945437
H	1.728540	0.206448	-2.622563
H	0.257452	1.017088	-2.077657
H	-2.495674	2.218332	1.636521
H	-1.665473	0.855505	2.367428
H	-2.021835	-1.428926	1.450697
H	-3.706331	1.981567	-0.512363
H	-3.349609	-2.912478	0.010326
H	-5.045951	0.496203	-1.945380
H	-4.868382	-1.962389	-1.697692

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	1.796131
S1	C12	1.819446
O2	C10	1.221629
N3	C4	1.473478
N3	C9	1.460816
N3	C10	1.342662
C4	C6	1.525874
C4	H19	1.090052
C4	C5	1.537382
C5	H20	1.096167
C5	C8	1.524815
C5	C7	1.526517
C6	H21	1.090941
C6	H22	1.089958
C6	H23	1.088762
C7	H25	1.089617
C7	H26	1.092832
C7	H24	1.090968
C8	H28	1.091165
C8	H27	1.090401
C8	H29	1.092252
C9	C11	1.520292
C9	H30	1.092193
C9	H31	1.087923
C11	H32	1.090591
C11	H33	1.089067
C11	H34	1.089131
C12	C13	1.498773
C12	H36	1.088224
C12	H35	1.090819
C13	C15	1.394079
C13	C14	1.392517
C14	H37	1.082034
C14	C16	1.389076
C15	H38	1.083866
C15	C17	1.386680
C16	H39	1.082371
C16	C18	1.387765
C17	C18	1.389444
C17	H40	1.082347
C18	H41	1.082242

Solvation input


CPCM Dielectric	-0.02422761Eh
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	-1113.72655080	Eh
Nuclear Repulsion	1513.83326234	Eh
Electronic Energy	-2627.55981314	Eh
One Electron Energy	-4528.40514657	Eh
Two Electron Energy	1900.84533343	Eh
Potential Energy	-2223.37748047	Eh
Kinetic Energy	1109.65092967	Eh
Virial Ratio	2.00367289
Dispersion correction	-0.020621042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.15991	-19.24513	0.91477
y	-9.01598	9.57197	0.55599
z	-8.86108	7.60523	-1.25586
μ [Debye]			4.19444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7265508	Eh
Final Single Point Energy	-1113.74717184
CPCM Dielectric	-0.02422761	Eh
Nuclear Repulsion	1513.83326234	Eh
Dispersion correction	-0.020621042	Eh

Report data

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