octhilinone_CONF26_gas

Title:	octhilinone_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380388
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF26_gas
S	-2.808507	0.128180	-1.260902
O	-0.932218	0.614209	1.970614
N	-1.957845	-0.310120	0.136132
C	1.539714	-1.574840	0.557648
C	0.699204	-1.490241	-0.712080
C	2.878620	-0.849512	0.455712
C	-0.617374	-2.255222	-0.636300
C	2.743449	0.661004	0.282315
C	-1.615025	-1.696570	0.374201
C	4.056517	1.420929	0.446271
C	5.113050	1.061172	-0.590271
C	-1.567878	0.743408	0.945096
C	-2.056707	1.979879	0.335327
C	-2.713529	1.784350	-0.814918
H	1.721605	-2.629647	0.789770
H	0.986624	-1.162345	1.405109
H	1.280119	-1.885759	-1.551037
H	0.493336	-0.445772	-0.962118
H	3.461655	-1.275786	-0.366976
H	3.451921	-1.049060	1.366950
H	-0.427740	-3.299305	-0.369007
H	-1.081565	-2.281013	-1.627207
H	2.017521	1.034579	1.011437
H	2.325379	0.889346	-0.703385
H	-1.213910	-1.732978	1.386187
H	-2.528489	-2.297125	0.374058
H	3.852332	2.493472	0.390379
H	4.454198	1.243978	1.450367
H	6.006958	1.674712	-0.474493
H	5.424604	0.019203	-0.510980
H	4.738420	1.214799	-1.604288
H	-1.883730	2.940923	0.793317
H	-3.165110	2.529769	-1.451751

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	N3	1.693351
S1	C14	1.717796
O2	C12	1.213443
N3	C12	1.384348
N3	C9	1.447911
C4	H16	1.092818
C4	C6	1.526159
C4	H15	1.095255
C4	C5	1.525065
C5	H18	1.093534
C5	C7	1.524571
C5	H17	1.094416
C6	H20	1.094919
C6	H19	1.094740
C6	C8	1.526433
C7	H21	1.094311
C7	H22	1.094548
C7	C9	1.525946
C8	H24	1.094773
C8	C10	1.525947
C8	H23	1.094600
C9	H25	1.089190
C9	H26	1.093198
C10	H27	1.093236
C10	H28	1.094381
C10	C11	1.523190
C11	H29	1.090370
C11	H31	1.091870
C11	H30	1.090437
C12	C13	1.462748
C13	H32	1.078555
C13	C14	1.338921
C14	H33	1.079412

Total SCF energy

	Value	Units
Total Energy	-958.84516836	Eh
Nuclear Repulsion	1036.15904197	Eh
Electronic Energy	-1995.00421034	Eh
One Electron Energy	-3366.84609460	Eh
Two Electron Energy	1371.84188426	Eh
Potential Energy	-1914.37662829	Eh
Kinetic Energy	955.53145992	Eh
Virial Ratio	2.00346792
Dispersion correction	-0.014402102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.17256	-28.84393	-0.67137
y	-4.01248	3.93453	-0.07795
z	-0.55307	-0.59886	-1.15193
μ [Debye]			3.39475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84516836	Eh
Final Single Point Energy	-958.85957047
Nuclear Repulsion	1036.15904197	Eh
Dispersion correction	-0.014402102	Eh

Report data

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