octhilinone_CONF25_gas

Title:	octhilinone_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380391
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_CONF25_gas
S	-3.080246	-0.366379	-1.163641
O	-1.170095	1.291872	1.629534
N	-2.095668	-0.256537	0.209909
C	1.509061	-0.886691	0.443353
C	0.566741	-1.412387	-0.633010
C	2.717671	-0.164288	-0.139117
C	-0.608733	-2.224040	-0.100881
C	3.655185	0.376100	0.934019
C	-1.554093	-1.454049	0.815896
C	4.833128	1.180953	0.392387
C	5.813009	0.363704	-0.439639
C	-1.855234	1.029194	0.663627
C	-2.565408	1.954522	-0.219002
C	-3.235896	1.344139	-1.204093
H	1.851656	-1.721464	1.065801
H	0.978325	-0.202980	1.110885
H	1.130226	-2.045566	-1.325097
H	0.195395	-0.576868	-1.234709
H	2.373002	0.665573	-0.766159
H	3.256853	-0.844649	-0.805956
H	-0.239330	-3.085961	0.462922
H	-1.172797	-2.640462	-0.941626
H	4.033166	-0.455986	1.538428
H	3.078477	1.006290	1.617545
H	-1.043351	-1.122803	1.719063
H	-2.375082	-2.101624	1.135947
H	4.455112	2.017848	-0.203061
H	5.368949	1.630014	1.232810
H	6.668912	0.965580	-0.746220
H	6.196508	-0.486574	0.127886
H	5.353353	-0.028512	-1.347391
H	-2.530268	3.021085	-0.062698
H	-3.832787	1.802246	-1.978105

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	C14	1.718061
S1	N3	1.693546
O2	C12	1.213009
N3	C12	1.384476
N3	C9	1.447259
C4	H16	1.093042
C4	H15	1.096202
C4	C6	1.523770
C4	C5	1.524100
C5	H18	1.094546
C5	C7	1.524362
C5	H17	1.094265
C6	H20	1.094661
C6	H19	1.095741
C6	C8	1.523999
C7	H21	1.094185
C7	H22	1.094727
C7	C9	1.525474
C8	C10	1.526009
C8	H24	1.094047
C8	H23	1.095695
C9	H25	1.089170
C9	H26	1.093531
C10	C11	1.523263
C10	H28	1.093193
C10	H27	1.094462
C11	H29	1.090329
C11	H30	1.091847
C11	H31	1.090473
C12	C13	1.462742
C13	H32	1.078528
C13	C14	1.338852
C14	H33	1.079461

Total SCF energy

	Value	Units
Total Energy	-958.84599362	Eh
Nuclear Repulsion	1013.78997466	Eh
Electronic Energy	-1972.63596828	Eh
One Electron Energy	-3322.05175357	Eh
Two Electron Energy	1349.41578530	Eh
Potential Energy	-1914.38005656	Eh
Kinetic Energy	955.53406294	Eh
Virial Ratio	2.00346605
Dispersion correction	-0.013380456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.83754	-32.51114	-0.67360
y	-4.11514	3.61671	-0.49843
z	0.74921	-1.78767	-1.03847
μ [Debye]			3.39174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84599362	Eh
Final Single Point Energy	-958.85937408
Nuclear Repulsion	1013.78997466	Eh
Dispersion correction	-0.013380456	Eh

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