octhilinone_CONF122_gas

Title:	octhilinone_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380436
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_CONF122_gas
S	-2.192948	0.489450	1.130028
O	-1.542700	0.424482	-2.580224
N	-1.951245	-0.182171	-0.405507
C	1.949582	-2.058843	0.426692
C	0.734719	-1.515835	-0.314796
C	3.280636	-1.496311	-0.067839
C	-0.563799	-2.167188	0.138779
C	3.392458	0.026505	-0.050018
C	-1.799569	-1.613018	-0.560710
C	3.173653	0.661276	1.318284
C	3.389695	2.167938	1.302397
C	-1.764041	0.732888	-1.429516
C	-1.878918	2.073890	-0.854498
C	-2.096198	2.071706	0.466516
H	1.976328	-3.148938	0.330978
H	1.834735	-1.860930	1.497257
H	0.858112	-1.656910	-1.393530
H	0.667086	-0.435391	-0.160509
H	3.456084	-1.847504	-1.089176
H	4.086956	-1.921204	0.538044
H	-0.669985	-2.060989	1.224044
H	-0.530037	-3.243891	-0.052321
H	2.688535	0.461424	-0.766572
H	4.386692	0.303729	-0.414127
H	-2.701893	-2.114319	-0.200773
H	-1.741483	-1.787156	-1.635287
H	2.160087	0.450618	1.671637
H	3.848534	0.200117	2.046381
H	3.227417	2.608041	2.286619
H	4.405157	2.419796	0.992216
H	2.705296	2.656065	0.606431
H	-1.784231	2.958871	-1.463726
H	-2.215370	2.924701	1.117132

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	1.693329
S1	C14	1.718471
O2	C12	1.211707
N3	C12	1.385992
N3	C9	1.447210
C4	H16	1.094746
C4	C6	1.527321
C4	H15	1.094616
C4	C5	1.523337
C5	H17	1.094895
C5	H18	1.093498
C5	C7	1.521887
C6	C8	1.527020
C6	H19	1.094188
C6	H20	1.094431
C7	H22	1.094051
C7	H21	1.095607
C7	C9	1.524309
C8	H24	1.094500
C8	H23	1.094583
C8	C10	1.524159
C9	H26	1.090144
C9	H25	1.093182
C10	C11	1.522155
C10	H27	1.093870
C10	H28	1.094649
C11	H29	1.090283
C11	H31	1.091347
C11	H30	1.091241
C12	C13	1.463601
C13	C14	1.338766
C13	H32	1.078571
C14	H33	1.079400

Total SCF energy

	Value	Units
Total Energy	-958.84524270	Eh
Nuclear Repulsion	1037.35462750	Eh
Electronic Energy	-1996.19987020	Eh
One Electron Energy	-3368.99076044	Eh
Two Electron Energy	1372.79089025	Eh
Potential Energy	-1914.38095543	Eh
Kinetic Energy	955.53571274	Eh
Virial Ratio	2.00346353
Dispersion correction	-0.013934011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.16869	-25.24032	-0.07163
y	-4.90314	4.94864	0.04550
z	4.83176	-3.48751	1.34425
μ [Debye]			3.42361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8452427	Eh
Final Single Point Energy	-958.85917671
Nuclear Repulsion	1037.3546275	Eh
Dispersion correction	-0.013934011	Eh

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