esprocarb_CONF89_gas

Title:	esprocarb_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368076
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_CONF89_gas
S	-0.416573	2.110246	-0.489219
O	0.520666	-0.064744	-1.643326
N	1.784920	0.716132	0.070876
C	2.772385	-0.369893	-0.019433
C	2.178242	-1.788494	0.072282
C	3.674087	-0.163123	-1.233809
C	3.297347	-2.802008	0.312180
C	1.136432	-1.911712	1.178905
C	2.052066	1.773261	1.033225
C	0.731018	0.743455	-0.768990
C	1.478414	1.502767	2.413796
C	-1.855842	1.441436	-1.374755
C	-2.535794	0.349491	-0.603913
C	-3.248216	0.650026	0.554867
C	-2.452617	-0.975727	-1.014305
C	-3.865656	-0.350099	1.286058
C	-3.070792	-1.980234	-0.281661
C	-3.776747	-1.672000	0.869894
H	3.386412	-0.246622	0.879801
H	1.701901	-2.031490	-0.878448
H	3.124278	-0.315458	-2.161207
H	4.080237	0.849178	-1.241686
H	4.520131	-0.848939	-1.222672
H	3.831050	-2.595854	1.243813
H	2.885054	-3.808399	0.391534
H	4.029748	-2.822001	-0.494234
H	0.261680	-1.284352	1.014580
H	0.779828	-2.940379	1.245305
H	1.558732	-1.653229	2.153329
H	3.136154	1.894665	1.091102
H	1.683809	2.727116	0.651966
H	0.397207	1.380533	2.367060
H	1.903834	0.599786	2.851925
H	1.699043	2.333980	3.084222
H	-1.542350	1.112514	-2.363719
H	-2.514908	2.301627	-1.504125
H	-3.311983	1.678395	0.891462
H	-1.891739	-1.224942	-1.904771
H	-4.416962	-0.099028	2.182863
H	-2.995170	-3.007863	-0.612444
H	-4.256667	-2.455468	1.441505

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	1.806476
S1	C12	1.817409
O2	C10	1.209089
N3	C9	1.454305
N3	C4	1.470610
N3	C10	1.347899
C4	H19	1.095832
C4	C5	1.540729
C4	C6	1.526607
C5	C8	1.524849
C5	C7	1.528777
C5	H20	1.090796
C6	H22	1.090767
C6	H21	1.088836
C6	H23	1.089155
C7	H24	1.093288
C7	H25	1.090461
C7	H26	1.089548
C8	H29	1.093002
C8	H27	1.088933
C8	H28	1.090748
C9	H30	1.092399
C9	C11	1.519283
C9	H31	1.091243
C11	H33	1.090098
C11	H34	1.090442
C11	H32	1.089098
C12	C13	1.499625
C12	H35	1.088355
C12	H36	1.091345
C13	C14	1.393068
C13	C15	1.389800
C14	H37	1.083930
C14	C16	1.384241
C15	H38	1.081491
C15	C17	1.388503
C16	H39	1.082236
C16	C18	1.388711
C17	H40	1.082200
C17	C18	1.385446
C18	H41	1.082074

Total SCF energy

	Value	Units
Total Energy	-1113.71809273	Eh
Nuclear Repulsion	1540.37214998	Eh
Electronic Energy	-2654.09024272	Eh
One Electron Energy	-4580.84702236	Eh
Two Electron Energy	1926.75677964	Eh
Potential Energy	-2223.40356656	Eh
Kinetic Energy	1109.68547383	Eh
Virial Ratio	2.00363402
Dispersion correction	-0.021694361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.26344	-16.76565	0.49779
y	-9.82029	9.97924	0.15894
z	8.75252	-8.04365	0.70888
μ [Debye]			2.23845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71809273	Eh
Final Single Point Energy	-1113.73978709
Nuclear Repulsion	1540.37214998	Eh
Dispersion correction	-0.021694361	Eh

Report data

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