octhilinone_CONF289_gas

Title:	octhilinone_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380382
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_CONF289_gas
S	-1.757079	0.336298	-1.808209
O	-1.551908	0.778261	1.921708
N	-1.736367	-0.110318	-0.176657
C	1.954106	-2.428690	0.003209
C	0.516150	-2.228431	-0.474929
C	2.580800	-1.183468	0.630639
C	-0.483864	-2.078060	0.667206
C	2.854508	-0.061666	-0.367184
C	-1.826887	-1.497066	0.246029
C	3.343353	1.231666	0.281154
C	2.258623	1.973020	1.052524
C	-1.594878	0.932619	0.719234
C	-1.520300	2.176230	-0.046999
C	-1.593827	1.989593	-1.371644
H	2.571671	-2.751527	-0.840518
H	1.980069	-3.250468	0.725565
H	0.219331	-3.075425	-1.100861
H	0.477331	-1.354149	-1.129749
H	3.525396	-1.462570	1.107053
H	1.942908	-0.818584	1.440068
H	-0.084125	-1.448535	1.463736
H	-0.667137	-3.055479	1.123506
H	1.954486	0.161244	-0.949947
H	3.599052	-0.411744	-1.089130
H	-2.530059	-1.536994	1.079004
H	-2.266705	-2.075453	-0.569483
H	4.186512	1.012504	0.943653
H	3.738086	1.891636	-0.495716
H	1.845296	1.378185	1.867252
H	2.642753	2.895563	1.488637
H	1.428058	2.239491	0.395998
H	-1.416805	3.134153	0.438037
H	-1.561753	2.739946	-2.146927

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	1.691702
S1	C14	1.717738
O2	C12	1.213102
N3	C12	1.382157
N3	C9	1.452559
C4	C5	1.528541
C4	C6	1.528722
C4	H15	1.094297
C4	H16	1.094437
C5	C7	1.525487
C5	H17	1.094208
C5	H18	1.093007
C6	H19	1.094134
C6	H20	1.093262
C6	C8	1.526108
C7	H22	1.094142
C7	H21	1.091125
C7	C9	1.522713
C8	H23	1.095144
C8	H24	1.094580
C8	C10	1.527095
C9	H26	1.092260
C9	H25	1.090822
C10	H27	1.094465
C10	H28	1.093116
C10	C11	1.523567
C11	H30	1.090338
C11	H29	1.090160
C11	H31	1.091729
C12	C13	1.462615
C13	H32	1.078697
C13	C14	1.339748
C14	H33	1.079408

Total SCF energy

	Value	Units
Total Energy	-958.84254802	Eh
Nuclear Repulsion	1066.57200880	Eh
Electronic Energy	-2025.41455683	Eh
One Electron Energy	-3427.54432995	Eh
Two Electron Energy	1402.12977312	Eh
Potential Energy	-1914.37204092	Eh
Kinetic Energy	955.52949290	Eh
Virial Ratio	2.00346725
Dispersion correction	-0.015943988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.75271	-20.72805	0.02465
y	-5.57529	5.44545	-0.12984
z	4.41943	-5.74676	-1.32732
μ [Debye]			3.39047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84254802	Eh
Final Single Point Energy	-958.85849201
Nuclear Repulsion	1066.5720088	Eh
Dispersion correction	-0.015943988	Eh

Report data

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