octhilinone_CONF477_gas

Title:	octhilinone_CONF477_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380330
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_CONF477_gas
S	-0.828936	1.394376	-1.004799
O	-3.153363	-1.079070	0.615272
N	-1.613077	-0.080590	-0.746079
C	0.915749	-1.203376	0.975368
C	0.892236	-1.889778	-0.389213
C	2.316330	-1.101521	1.577228
C	-0.492548	-2.319243	-0.875934
C	3.331120	-0.310533	0.755013
C	-1.326656	-1.245126	-1.562386
C	2.967251	1.154688	0.547652
C	4.041763	1.921719	-0.209733
C	-2.505720	-0.100818	0.307963
C	-2.499407	1.226269	0.924721
C	-1.664493	2.086907	0.327162
H	0.285258	-1.773326	1.664264
H	0.465218	-0.210300	0.919981
H	1.516568	-2.786729	-0.322934
H	1.371045	-1.258088	-1.145649
H	2.704897	-2.112765	1.735580
H	2.239752	-0.651817	2.572142
H	-1.066092	-2.744161	-0.049766
H	-0.380670	-3.123077	-1.609506
H	3.480655	-0.787861	-0.218997
H	4.302274	-0.365171	1.257356
H	-2.281196	-1.670556	-1.877489
H	-0.821473	-0.900743	-2.467487
H	2.019608	1.232666	0.007964
H	2.797017	1.625014	1.521395
H	4.992753	1.906512	0.325309
H	4.216194	1.487631	-1.195822
H	3.764306	2.966035	-0.355950
H	-3.121452	1.458860	1.774663
H	-1.482664	3.118807	0.586604

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	C14	1.718102
S1	N3	1.690366
O2	C12	1.212789
N3	C12	1.381385
N3	C9	1.450703
C4	C5	1.527672
C4	C6	1.527821
C4	H16	1.091900
C4	H15	1.094047
C5	H17	1.094854
C5	H18	1.095667
C5	C7	1.529367
C6	C8	1.526924
C6	H19	1.094840
C6	H20	1.094510
C7	H21	1.091816
C7	H22	1.093981
C7	C9	1.523378
C8	C10	1.523900
C8	H24	1.094748
C8	H23	1.094942
C9	H26	1.092253
C9	H25	1.091525
C10	H27	1.093330
C10	H28	1.094697
C10	C11	1.522020
C11	H30	1.091435
C11	H31	1.090393
C11	H29	1.091276
C12	C13	1.463417
C13	C14	1.339722
C13	H32	1.078629
C14	H33	1.079439

Total SCF energy

	Value	Units
Total Energy	-958.84175344	Eh
Nuclear Repulsion	1060.68751061	Eh
Electronic Energy	-2019.52926404	Eh
One Electron Energy	-3415.62349914	Eh
Two Electron Energy	1396.09423510	Eh
Potential Energy	-1914.37373992	Eh
Kinetic Energy	955.53198648	Eh
Virial Ratio	2.00346380
Dispersion correction	-0.015508047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.64570	-22.79401	0.85169
y	-4.38682	5.24568	0.85886
z	3.05574	-3.51627	-0.46053
μ [Debye]			3.28973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84175344	Eh
Final Single Point Energy	-958.85726148
Nuclear Repulsion	1060.68751061	Eh
Dispersion correction	-0.015508047	Eh

Report data

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