octhilinone_CONF115_gas

Title:	octhilinone_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380441
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_CONF115_gas
S	-2.976484	-0.042726	-0.521049
O	0.102215	1.288783	1.193153
N	-1.628788	-0.048850	0.504011
C	1.773516	-1.923409	0.407230
C	0.521220	-2.006358	-0.460351
C	3.018444	-1.511991	-0.379757
C	-0.746306	-2.360901	0.310062
C	3.085617	-0.023759	-0.722134
C	-1.263651	-1.252602	1.221439
C	3.448248	0.861920	0.464500
C	3.433879	2.342428	0.116003
C	-0.898674	1.125571	0.526265
C	-1.554749	2.078176	-0.368720
C	-2.643639	1.581474	-0.969651
H	1.942626	-2.903260	0.865114
H	1.618233	-1.225475	1.233756
H	0.681257	-2.765896	-1.231445
H	0.368526	-1.068635	-1.002609
H	3.063910	-2.104329	-1.299463
H	3.913336	-1.780923	0.189777
H	-0.569136	-3.245472	0.929543
H	-1.536293	-2.643855	-0.392535
H	2.130967	0.309719	-1.141609
H	3.825871	0.128692	-1.513915
H	-0.508871	-0.950513	1.946450
H	-2.127724	-1.603431	1.791452
H	2.751947	0.691461	1.287316
H	4.439517	0.576311	0.831223
H	2.431692	2.658075	-0.175562
H	3.732969	2.955077	0.966771
H	4.112641	2.567962	-0.709039
H	-1.170792	3.076148	-0.510878
H	-3.296731	2.080649	-1.669228

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	1.693242
S1	C14	1.717572
O2	C12	1.213737
N3	C12	1.383050
N3	C9	1.448118
C4	H15	1.094698
C4	H16	1.092872
C4	C6	1.529202
C4	C5	1.525720
C5	H17	1.094119
C5	H18	1.093930
C5	C7	1.525077
C6	H20	1.094315
C6	C8	1.528584
C6	H19	1.094893
C7	H21	1.094355
C7	H22	1.094434
C7	C9	1.525313
C8	H23	1.094771
C8	H24	1.094593
C8	C10	1.524477
C9	H25	1.089308
C9	H26	1.092986
C10	H27	1.091292
C10	H28	1.094839
C10	C11	1.521039
C11	H31	1.091915
C11	H29	1.090423
C11	H30	1.090229
C12	C13	1.462494
C13	H32	1.078694
C13	C14	1.339221
C14	H33	1.079404

Total SCF energy

	Value	Units
Total Energy	-958.84518163	Eh
Nuclear Repulsion	1056.00129910	Eh
Electronic Energy	-2014.84648072	Eh
One Electron Energy	-3406.66983061	Eh
Two Electron Energy	1391.82334988	Eh
Potential Energy	-1914.37488758	Eh
Kinetic Energy	955.52970595	Eh
Virial Ratio	2.00346978
Dispersion correction	-0.015395035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.65417	-24.84884	-1.19468
y	-4.91911	4.45797	-0.46114
z	-0.56111	-0.08126	-0.64237
μ [Debye]			3.64156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84518163	Eh
Final Single Point Energy	-958.86057666
Nuclear Repulsion	1056.0012991	Eh
Dispersion correction	-0.015395035	Eh

Report data

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