octhilinone_CONF297_gas

Title:	octhilinone_CONF297_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380380
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_CONF297_gas
S	-2.252047	1.853255	-0.453711
O	-3.486305	-1.628252	0.267123
N	-2.181499	0.240481	0.054176
C	2.196833	-0.752714	0.099143
C	1.123810	-1.590358	-0.589033
C	3.501093	-1.520041	0.286824
C	-0.166141	-0.839221	-0.900894
C	4.564884	-0.769689	1.081998
C	-0.911822	-0.387993	0.349301
C	5.082258	0.497348	0.410320
C	6.189394	1.171107	1.208508
C	-3.377021	-0.453416	-0.010064
C	-4.411153	0.480414	-0.457078
C	-3.942294	1.705593	-0.725632
H	1.844774	-0.413223	1.079194
H	2.373485	0.153354	-0.489217
H	0.893554	-2.466804	0.026050
H	1.529574	-1.984022	-1.525386
H	3.904451	-1.793809	-0.694211
H	3.282832	-2.465050	0.793954
H	-0.831250	-1.485027	-1.478541
H	0.053580	0.027878	-1.532393
H	5.409924	-1.441470	1.262373
H	4.167922	-0.518645	2.071883
H	-0.312711	0.303545	0.945578
H	-1.133313	-1.246470	0.984950
H	5.449931	0.250099	-0.590620
H	4.263287	1.206527	0.263212
H	7.043688	0.505202	1.341188
H	6.549435	2.073497	0.714083
H	5.841761	1.457386	2.202568
H	-5.440702	0.176553	-0.560860
H	-4.498696	2.563388	-1.071716

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	1.692326
S1	C14	1.718336
O2	C12	1.212029
N3	C9	1.447121
N3	C12	1.383796
C4	H16	1.094684
C4	H15	1.095308
C4	C6	1.524831
C4	C5	1.525324
C5	H18	1.093788
C5	H17	1.095218
C5	C7	1.524939
C6	H19	1.095480
C6	H20	1.094468
C6	C8	1.525445
C7	H22	1.094956
C7	H21	1.092296
C7	C9	1.524019
C8	H23	1.094494
C8	H24	1.095662
C8	C10	1.524536
C9	H26	1.090913
C9	H25	1.092110
C10	H27	1.094622
C10	H28	1.093293
C10	C11	1.522106
C11	H30	1.090135
C11	H29	1.091262
C11	H31	1.091311
C12	C13	1.463314
C13	C14	1.339035
C13	H32	1.078459
C14	H33	1.079430

Total SCF energy

	Value	Units
Total Energy	-958.84526892	Eh
Nuclear Repulsion	973.26267861	Eh
Electronic Energy	-1932.10794752	Eh
One Electron Energy	-3240.68836276	Eh
Two Electron Energy	1308.58041524	Eh
Potential Energy	-1914.38130202	Eh
Kinetic Energy	955.53603310	Eh
Virial Ratio	2.00346322
Dispersion correction	-0.012006418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.85535	-37.31928	0.53607
y	-5.03048	6.24306	1.21258
z	3.25189	-3.63799	-0.38610
μ [Debye]			3.50987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84526892	Eh
Final Single Point Energy	-958.85727533
Nuclear Repulsion	973.26267861	Eh
Dispersion correction	-0.012006418	Eh

Report data

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