esprocarb_CONF130_gas

Title:	esprocarb_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368120
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_CONF130_gas
S	-0.672816	0.412980	-0.021445
O	0.804061	-1.505554	0.995025
N	1.978285	0.261201	0.165665
C	3.260085	-0.280423	0.628371
C	4.157968	-0.713805	-0.541614
C	3.942176	0.693266	1.588608
C	5.493736	-1.254294	-0.035774
C	3.467499	-1.765579	-1.404562
C	1.958195	1.532723	-0.539040
C	0.844867	-0.425171	0.452275
C	1.815228	1.428079	-2.052662
C	-1.881112	-0.818381	0.558453
C	-3.245744	-0.244310	0.323917
C	-3.928747	-0.492995	-0.861507
C	-3.837771	0.573593	1.281104
C	-5.184009	0.053769	-1.081620
C	-5.092120	1.121309	1.064702
C	-5.769161	0.862019	-0.118278
H	3.011428	-1.178309	1.195157
H	4.372434	0.166298	-1.162033
H	3.222586	1.093053	2.302744
H	4.718166	0.187015	2.160016
H	4.417687	1.533001	1.077783
H	6.091583	-1.633687	-0.865187
H	6.090492	-0.495076	0.468996
H	5.343914	-2.081923	0.661940
H	4.106266	-2.061985	-2.237757
H	3.244487	-2.661301	-0.821735
H	2.527655	-1.408991	-1.823781
H	1.164899	2.165676	-0.132427
H	2.884723	2.054885	-0.302647
H	2.666001	0.918175	-2.502737
H	0.908935	0.894912	-2.336122
H	1.758480	2.426973	-2.486715
H	-1.704373	-1.017985	1.613873
H	-1.735181	-1.748605	0.011687
H	-3.474507	-1.121769	-1.618018
H	-3.309933	0.781740	2.204108
H	-5.706060	-0.152349	-2.006799
H	-5.542368	1.750979	1.820857
H	-6.749205	1.288124	-0.288430

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	C12	1.820030
S1	C10	1.797295
O2	C10	1.209740
N3	C4	1.466446
N3	C9	1.453885
N3	C10	1.355687
C4	C6	1.528193
C4	C5	1.537166
C4	H19	1.090539
C5	C7	1.527180
C5	C8	1.525666
C5	H20	1.097951
C6	H23	1.091883
C6	H21	1.089784
C6	H22	1.088558
C7	H25	1.089643
C7	H26	1.092804
C7	H24	1.090544
C8	H27	1.090914
C8	H29	1.089131
C8	H28	1.091668
C9	C11	1.523956
C9	H31	1.089490
C9	H30	1.093290
C11	H32	1.089213
C11	H34	1.090601
C11	H33	1.089029
C12	C13	1.498928
C12	H35	1.088572
C12	H36	1.088837
C13	C14	1.390528
C13	C15	1.391283
C14	H37	1.083513
C14	C16	1.386753
C15	H38	1.083455
C15	C17	1.385718
C16	H39	1.082117
C16	C18	1.386975
C17	C18	1.387464
C17	H40	1.082117
C18	H41	1.082129

Total SCF energy

	Value	Units
Total Energy	-1113.71914072	Eh
Nuclear Repulsion	1460.49803519	Eh
Electronic Energy	-2574.21717591	Eh
One Electron Energy	-4420.78641919	Eh
Two Electron Energy	1846.56924328	Eh
Potential Energy	-2223.40204459	Eh
Kinetic Energy	1109.68290388	Eh
Virial Ratio	2.00363729
Dispersion correction	-0.018861773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.64031	-26.16880	0.47151
y	0.03019	0.68616	0.71635
z	-5.02904	4.69406	-0.33498
μ [Debye]			2.34024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71914072	Eh
Final Single Point Energy	-1113.73800249
Nuclear Repulsion	1460.49803519	Eh
Dispersion correction	-0.018861773	Eh

Report data

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