esprocarb_CONF95_water

Title:	esprocarb_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367923
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_CONF95_water
S	-0.465042	1.762182	0.169371
O	0.584574	0.076327	-1.572404
N	1.958913	0.687346	0.124248
C	3.079771	-0.163058	-0.324360
C	2.740366	-1.655709	-0.491391
C	3.756154	0.452713	-1.544431
C	4.032398	-2.458485	-0.634186
C	1.932503	-2.202513	0.679703
C	2.204107	1.513026	1.303240
C	0.803203	0.706091	-0.548780
C	1.876897	0.821057	2.613040
C	-1.872205	1.434763	-0.935009
C	-2.827249	0.421214	-0.380097
C	-2.531549	-0.941228	-0.404645
C	-4.033745	0.834986	0.176605
C	-3.426999	-1.865516	0.112138
C	-4.931651	-0.089595	0.695304
C	-4.630459	-1.443244	0.664752
H	3.789811	-0.115003	0.505742
H	2.163607	-1.796074	-1.407336
H	3.138850	0.371709	-2.438943
H	3.970267	1.508015	-1.371668
H	4.707160	-0.036495	-1.750659
H	4.697650	-2.296005	0.217474
H	3.811742	-3.525966	-0.679592
H	4.583791	-2.208577	-1.540622
H	0.968086	-1.708222	0.804007
H	1.731074	-3.264850	0.533187
H	2.481413	-2.100811	1.618724
H	3.256596	1.797727	1.283082
H	1.658197	2.453495	1.218650
H	2.061564	1.501954	3.444322
H	0.831569	0.515486	2.654672
H	2.498170	-0.061863	2.762541
H	-1.480073	1.139614	-1.907119
H	-2.367054	2.397214	-1.063230
H	-1.599018	-1.284904	-0.834378
H	-4.275682	1.890921	0.201893
H	-3.186166	-2.920261	0.081117
H	-5.865981	0.250666	1.122708
H	-5.328203	-2.166190	1.066698

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	1.799865
S1	C12	1.818507
O2	C10	1.221559
N3	C9	1.460099
N3	C4	1.476739
N3	C10	1.337529
C4	H19	1.093405
C4	C5	1.539838
C4	C6	1.524874
C5	H20	1.091471
C5	C7	1.527804
C5	C8	1.524171
C6	H22	1.090575
C6	H21	1.089852
C6	H23	1.089159
C7	H25	1.090993
C7	H26	1.090007
C7	H24	1.092833
C8	H28	1.091146
C8	H29	1.092431
C8	H27	1.090814
C9	H30	1.090502
C9	C11	1.517058
C9	H31	1.090713
C11	H34	1.089898
C11	H32	1.090299
C11	H33	1.089870
C12	C13	1.499106
C12	H35	1.088980
C12	H36	1.089784
C13	C15	1.391674
C13	C14	1.394378
C14	H37	1.082773
C14	C16	1.386796
C15	H38	1.083592
C15	C17	1.389293
C16	C18	1.389968
C16	H39	1.082335
C17	C18	1.387089
C17	H40	1.082324
C18	H41	1.082154

Solvation input


CPCM Dielectric	-0.02368393Eh
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	-1113.72531700	Eh
Nuclear Repulsion	1502.58062813	Eh
Electronic Energy	-2616.30594513	Eh
One Electron Energy	-4505.86048871	Eh
Two Electron Energy	1889.55454358	Eh
Potential Energy	-2223.37567669	Eh
Kinetic Energy	1109.65035969	Eh
Virial Ratio	2.00367229
Dispersion correction	-0.020337735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.04109	-20.06528	0.97581
y	-9.26439	9.67668	0.41229
z	4.34720	-3.18502	1.16219
μ [Debye]			3.99706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.725317	Eh
Final Single Point Energy	-1113.74565474
CPCM Dielectric	-0.02368393	Eh
Nuclear Repulsion	1502.58062813	Eh
Dispersion correction	-0.020337735	Eh

Report data

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