octhilinone_CONF441_gas

Title:	octhilinone_CONF441_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380340
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_CONF441_gas
S	-3.073450	-0.808322	0.647860
O	-2.125117	1.774304	-1.918606
N	-2.197439	-0.103397	-0.616539
C	1.852277	0.006588	1.261778
C	0.533031	-0.557677	0.742360
C	3.099208	-0.578277	0.608133
C	0.284333	-0.285228	-0.735470
C	4.384364	-0.060578	1.243820
C	-1.068778	-0.772010	-1.236192
C	5.663758	-0.643114	0.649911
C	5.904345	-0.259355	-0.804211
C	-2.644063	1.140022	-1.024702
C	-3.803045	1.491413	-0.203911
C	-4.119959	0.552946	0.698012
H	1.904048	-0.166277	2.341237
H	1.853458	1.094236	1.133008
H	-0.279902	-0.127111	1.333579
H	0.502131	-1.638069	0.925623
H	3.097955	-0.347682	-0.460526
H	3.072259	-1.671772	0.683711
H	1.046112	-0.780023	-1.344454
H	0.372975	0.783899	-0.944189
H	4.359641	-0.278899	2.316211
H	4.413590	1.031734	1.161740
H	-1.175678	-1.846915	-1.071513
H	-1.148223	-0.606122	-2.311410
H	6.513207	-0.307129	1.250435
H	5.643856	-1.733383	0.743535
H	5.134644	-0.655521	-1.466974
H	5.916546	0.825254	-0.927500
H	6.862059	-0.640270	-1.159688
H	-4.331514	2.421976	-0.338877
H	-4.925405	0.573735	1.416408

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	1.692046
S1	C14	1.717774
O2	C12	1.212717
N3	C12	1.382809
N3	C9	1.450824
C4	H15	1.094438
C4	H16	1.095245
C4	C6	1.524518
C4	C5	1.525975
C5	H18	1.096260
C5	H17	1.093520
C5	C7	1.523175
C6	H19	1.093256
C6	H20	1.096435
C6	C8	1.524381
C7	H21	1.093614
C7	C9	1.522691
C7	H22	1.092911
C8	H23	1.094668
C8	H24	1.095781
C8	C10	1.526082
C9	H26	1.090836
C9	H25	1.092688
C10	H28	1.094462
C10	H27	1.093197
C10	C11	1.523031
C11	H30	1.091662
C11	H29	1.090249
C11	H31	1.090264
C12	C13	1.463015
C13	H32	1.078630
C13	C14	1.339634
C14	H33	1.079476

Total SCF energy

	Value	Units
Total Energy	-958.84472811	Eh
Nuclear Repulsion	988.36389069	Eh
Electronic Energy	-1947.20861880	Eh
One Electron Energy	-3271.01846913	Eh
Two Electron Energy	1323.80985034	Eh
Potential Energy	-1914.37748490	Eh
Kinetic Energy	955.53275679	Eh
Virial Ratio	2.00346610
Dispersion correction	-0.012657286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.72996	-36.99829	-0.26834
y	-3.54562	2.66581	-0.87982
z	3.09777	-2.06450	1.03327
μ [Debye]			3.51627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84472811	Eh
Final Single Point Energy	-958.85738539
Nuclear Repulsion	988.36389069	Eh
Dispersion correction	-0.012657286	Eh

Report data

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