esprocarb_CONF60_gas

Title:	esprocarb_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368091
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_gas
S	-0.444726	1.905279	0.527873
O	0.399400	-0.283651	1.729288
N	1.810005	0.547053	0.151486
C	2.850385	-0.439766	0.464266
C	2.978089	-1.512858	-0.630086
C	4.172527	0.254419	0.787524
C	4.074574	-2.517392	-0.282241
C	1.658257	-2.245315	-0.850648
C	2.025116	1.479792	-0.945089
C	0.669356	0.535072	0.880470
C	1.325199	1.110912	-2.246193
C	-1.929472	1.327965	1.405261
C	-2.765633	0.408724	0.567343
C	-2.642233	-0.972988	0.676748
C	-3.671201	0.929865	-0.352744
C	-3.409080	-1.811860	-0.118847
C	-4.438290	0.093099	-1.146959
C	-4.308069	-1.283746	-1.032884
H	2.514430	-0.940747	1.372807
H	3.268782	-1.020634	-1.567139
H	4.700497	0.603678	-0.102079
H	4.007030	1.108925	1.443166
H	4.842737	-0.427445	1.308118
H	4.103743	-3.320846	-1.018981
H	5.066176	-2.066416	-0.258781
H	3.892001	-2.976784	0.692244
H	0.849361	-1.577273	-1.143384
H	1.762147	-2.995974	-1.635432
H	1.342266	-2.757763	0.059644
H	1.735109	2.487269	-0.636810
H	3.099270	1.539271	-1.117445
H	1.511747	1.882414	-2.994138
H	1.690837	0.166365	-2.646630
H	0.247730	1.031654	-2.112535
H	-2.475298	2.240229	1.650500
H	-1.616475	0.865783	2.339643
H	-1.937143	-1.391347	1.382239
H	-3.776337	2.004385	-0.449882
H	-3.302808	-2.884581	-0.021778
H	-5.139530	0.516170	-1.854386
H	-4.906421	-1.940253	-1.650994

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	1.800825
S1	C12	1.818673
O2	C10	1.209825
N3	C9	1.455593
N3	C4	1.467663
N3	C10	1.353751
C4	H19	1.090548
C4	C5	1.537999
C4	C6	1.527890
C5	C7	1.527208
C5	H20	1.097659
C5	C8	1.525483
C6	H23	1.088640
C6	H21	1.091846
C6	H22	1.089695
C7	H26	1.092701
C7	H25	1.089589
C7	H24	1.090493
C8	H29	1.091368
C8	H28	1.090948
C8	H27	1.089168
C9	H30	1.092772
C9	H31	1.089519
C9	C11	1.522770
C11	H34	1.088616
C11	H32	1.090613
C11	H33	1.089133
C12	H36	1.088416
C12	H35	1.091006
C12	C13	1.498758
C13	C14	1.391519
C13	C15	1.392193
C14	H37	1.081616
C14	C16	1.387347
C15	H38	1.084012
C15	C17	1.385417
C16	H39	1.082334
C16	C18	1.386560
C17	H40	1.082211
C17	C18	1.387686
C18	H41	1.082168

Total SCF energy

	Value	Units
Total Energy	-1113.71950934	Eh
Nuclear Repulsion	1513.24741365	Eh
Electronic Energy	-2626.96692299	Eh
One Electron Energy	-4526.45852413	Eh
Two Electron Energy	1899.49160114	Eh
Potential Energy	-2223.40165510	Eh
Kinetic Energy	1109.68214576	Eh
Virial Ratio	2.00363831
Dispersion correction	-0.020535295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.32909	-19.69508	0.63401
y	-9.17874	9.36697	0.18823
z	-8.70229	7.98389	-0.71840
μ [Debye]			2.48199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71950934	Eh
Final Single Point Energy	-1113.74004463
Nuclear Repulsion	1513.24741365	Eh
Dispersion correction	-0.020535295	Eh

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