octhilinone_CONF373_gas

Title:	octhilinone_CONF373_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380358
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_CONF373_gas
S	-3.333017	-0.208574	0.867287
O	-2.177005	1.328961	-2.368629
N	-2.391048	-0.012331	-0.525037
C	2.438166	-0.679256	0.679802
C	1.239691	-1.143537	-0.138190
C	3.686548	-1.515355	0.425688
C	-0.007027	-0.302388	0.101181
C	4.871759	-1.157712	1.319351
C	-1.190241	-0.794169	-0.721557
C	5.360737	0.285219	1.210175
C	5.790456	0.684705	-0.195124
C	-2.770643	1.027490	-1.355958
C	-3.969561	1.640134	-0.783091
C	-4.349570	1.086456	0.375605
H	2.186687	-0.714224	1.745706
H	2.637473	0.372532	0.452100
H	1.026324	-2.192250	0.096603
H	1.496061	-1.119096	-1.202705
H	3.970944	-1.430046	-0.627671
H	3.444258	-2.571588	0.578676
H	0.191314	0.741452	-0.155638
H	-0.264123	-0.318804	1.165341
H	5.702854	-1.830264	1.085073
H	4.604506	-1.362758	2.360736
H	-1.408066	-1.842109	-0.497682
H	-0.960485	-0.737794	-1.785920
H	4.586753	0.971802	1.564160
H	6.203364	0.416371	1.894072
H	6.224225	1.684987	-0.205976
H	6.540812	-0.003051	-0.590394
H	4.951958	0.690402	-0.893217
H	-4.469555	2.463957	-1.267320
H	-5.192681	1.359596	0.991973

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	1.692449
S1	C14	1.718207
O2	C12	1.211938
N3	C12	1.384106
N3	C9	1.446315
C4	C6	1.523842
C4	H15	1.095726
C4	H16	1.094454
C4	C5	1.523486
C5	H18	1.095224
C5	H17	1.095651
C5	C7	1.522871
C6	H19	1.094406
C6	H20	1.094412
C6	C8	1.526849
C7	H22	1.094899
C7	C9	1.522742
C7	H21	1.093113
C8	H23	1.094500
C8	H24	1.094509
C8	C10	1.527439
C9	H26	1.090337
C9	H25	1.093502
C10	H28	1.093131
C10	H27	1.093505
C10	C11	1.522863
C11	H30	1.091916
C11	H29	1.090338
C11	H31	1.091075
C12	C13	1.463186
C13	C14	1.339232
C13	H32	1.078497
C14	H33	1.079514

Total SCF energy

	Value	Units
Total Energy	-958.84556102	Eh
Nuclear Repulsion	969.20314446	Eh
Electronic Energy	-1928.04870547	Eh
One Electron Energy	-3232.63058645	Eh
Two Electron Energy	1304.58188098	Eh
Potential Energy	-1914.38083077	Eh
Kinetic Energy	955.53526975	Eh
Virial Ratio	2.00346433
Dispersion correction	-0.012054734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.96374	-39.24876	-0.28503
y	-4.93549	4.45193	-0.48356
z	4.49367	-3.22180	1.27187
μ [Debye]			3.53366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84556102	Eh
Final Single Point Energy	-958.85761575
Nuclear Repulsion	969.20314446	Eh
Dispersion correction	-0.012054734	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License