octhilinone_CONF465_gas

Title:	octhilinone_CONF465_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380335
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_CONF465_gas
S	-3.354374	-0.720361	0.578618
O	-2.054889	1.627645	-2.060878
N	-2.228941	-0.003573	-0.463032
C	2.207256	0.482976	-0.183317
C	1.320342	0.057294	0.983526
C	3.698312	0.280030	0.071480
C	-0.150217	0.426639	0.815251
C	4.109980	-1.181695	0.217956
C	-0.817686	-0.300324	-0.345911
C	5.618676	-1.395394	0.306830
C	6.257320	-0.788474	1.548989
C	-2.734403	0.983953	-1.291171
C	-4.174821	1.074908	-1.049534
C	-4.608535	0.242941	-0.094320
H	2.022939	1.540346	-0.396616
H	1.926646	-0.057593	-1.092873
H	1.692810	0.528841	1.897996
H	1.403915	-1.021555	1.149656
H	3.985124	0.844610	0.964250
H	4.260431	0.721918	-0.757466
H	-0.250662	1.504127	0.658965
H	-0.687772	0.194759	1.739447
H	3.722744	-1.742855	-0.638867
H	3.637713	-1.619744	1.103181
H	-0.688584	-1.382118	-0.248666
H	-0.370978	-0.010780	-1.296485
H	5.824350	-2.468824	0.289059
H	6.095211	-0.983874	-0.588267
H	6.164697	0.297600	1.568443
H	5.792585	-1.173983	2.458482
H	7.320965	-1.022148	1.600167
H	-4.797387	1.763759	-1.598179
H	-5.618564	0.122310	0.266852

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	1.692755
S1	C14	1.718638
O2	C12	1.211828
N3	C9	1.446865
N3	C12	1.384382
C4	C6	1.526223
C4	H15	1.094304
C4	H16	1.094646
C4	C5	1.526219
C5	H17	1.094232
C5	H18	1.094760
C5	C7	1.525541
C6	H19	1.094555
C6	H20	1.094712
C6	C8	1.525636
C7	H22	1.094016
C7	H21	1.093387
C7	C9	1.523905
C8	C10	1.526345
C8	H23	1.094988
C8	H24	1.094781
C9	H25	1.093802
C9	H26	1.089484
C10	C11	1.522884
C10	H27	1.093101
C10	H28	1.094364
C11	H29	1.090190
C11	H30	1.091684
C11	H31	1.090213
C12	C13	1.463375
C13	C14	1.338921
C13	H32	1.078478
C14	H33	1.079424

Total SCF energy

	Value	Units
Total Energy	-958.84416473	Eh
Nuclear Repulsion	975.48466031	Eh
Electronic Energy	-1934.32882504	Eh
One Electron Energy	-3245.22831556	Eh
Two Electron Energy	1310.89949051	Eh
Potential Energy	-1914.37849767	Eh
Kinetic Energy	955.53433294	Eh
Virial Ratio	2.00346385
Dispersion correction	-0.012300268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.01557	-39.40013	-0.38457
y	-3.46570	2.70055	-0.76515
z	6.75895	-5.74537	1.01358
μ [Debye]			3.37273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84416473	Eh
Final Single Point Energy	-958.856465
Nuclear Repulsion	975.48466031	Eh
Dispersion correction	-0.012300268	Eh

Report data

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