esprocarb_CONF95_gas

Title:	esprocarb_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368069
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_gas
S	-0.459644	1.826068	0.197587
O	0.556688	0.113357	-1.538448
N	1.949243	0.703759	0.149244
C	3.034081	-0.183855	-0.298528
C	2.640050	-1.666818	-0.435339
C	3.703638	0.387916	-1.545869
C	3.897673	-2.523905	-0.576630
C	1.822406	-2.162046	0.752387
C	2.243090	1.584563	1.268985
C	0.786642	0.746728	-0.532503
C	1.946321	0.970226	2.626752
C	-1.860875	1.493734	-0.913958
C	-2.774102	0.420488	-0.403373
C	-2.497724	-0.924839	-0.634055
C	-3.916403	0.755409	0.315369
C	-3.349029	-1.907870	-0.155226
C	-4.768563	-0.227670	0.795792
C	-4.486445	-1.564225	0.561720
H	3.761189	-0.146404	0.520405
H	2.043694	-1.789476	-1.340523
H	3.044888	0.322023	-2.410075
H	3.962935	1.436592	-1.394899
H	4.626454	-0.141107	-1.779697
H	4.558395	-2.409735	0.286736
H	3.631084	-3.579218	-0.642958
H	4.473550	-2.286520	-1.470588
H	0.878114	-1.632429	0.869114
H	1.585136	-3.219683	0.630978
H	2.379817	-2.061960	1.687138
H	3.298804	1.857247	1.200746
H	1.700287	2.523689	1.152923
H	2.193295	1.673812	3.422083
H	0.891507	0.714300	2.717000
H	2.530667	0.064683	2.790371
H	-1.453783	1.251127	-1.894483
H	-2.387824	2.444626	-0.997709
H	-1.612722	-1.198484	-1.193041
H	-4.145409	1.798460	0.500215
H	-3.124587	-2.949186	-0.345832
H	-5.654563	0.051937	1.350578
H	-5.150752	-2.333983	0.931846

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	1.803118
S1	C12	1.819183
O2	C10	1.210770
N3	C9	1.454641
N3	C4	1.471473
N3	C10	1.348431
C4	H19	1.095783
C4	C5	1.540505
C4	C6	1.526790
C5	H20	1.090891
C5	C7	1.528456
C5	C8	1.524626
C6	H23	1.089096
C6	H22	1.090756
C6	H21	1.088644
C7	H25	1.090484
C7	H26	1.089563
C7	H24	1.093156
C8	H29	1.092924
C8	H28	1.090703
C8	H27	1.088948
C9	H31	1.090900
C9	H30	1.092495
C9	C11	1.519544
C11	H32	1.090221
C11	H34	1.090064
C11	H33	1.089163
C12	C13	1.498845
C12	H35	1.089041
C12	H36	1.090360
C13	C15	1.390544
C13	C14	1.392661
C14	H37	1.081931
C14	C16	1.385766
C15	H38	1.083775
C15	C17	1.386877
C16	H39	1.082148
C16	C18	1.387739
C17	H40	1.082111
C17	C18	1.385915
C18	H41	1.082046

Total SCF energy

	Value	Units
Total Energy	-1113.71925762	Eh
Nuclear Repulsion	1507.99576763	Eh
Electronic Energy	-2621.71502525	Eh
One Electron Energy	-4515.96587543	Eh
Two Electron Energy	1894.25085019	Eh
Potential Energy	-2223.40189692	Eh
Kinetic Energy	1109.68263930	Eh
Virial Ratio	2.00363763
Dispersion correction	-0.020403979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.64443	-20.02059	0.62385
y	-9.29447	9.46948	0.17501
z	4.41266	-3.80989	0.60277
μ [Debye]			2.24938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71925762	Eh
Final Single Point Energy	-1113.7396616
Nuclear Repulsion	1507.99576763	Eh
Dispersion correction	-0.020403979	Eh

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