octhilinone_CONF73_gas

Title:	octhilinone_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380293
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_CONF73_gas
S	-1.151643	1.320047	-0.933685
O	-3.126668	-0.666725	1.585609
N	-1.871919	-0.042108	-0.230313
C	1.787679	-2.301392	0.750180
C	0.296250	-1.980341	0.674432
C	2.710693	-1.220064	0.188242
C	-0.225321	-1.820433	-0.747679
C	2.565657	0.133044	0.876996
C	-1.674500	-1.353711	-0.810954
C	3.537268	1.195627	0.370447
C	3.269550	1.632766	-1.064158
C	-2.568784	0.195668	0.943380
C	-2.489128	1.630157	1.225501
C	-1.776690	2.313659	0.321800
H	1.983248	-3.242952	0.227346
H	2.050480	-2.480886	1.796997
H	0.089062	-1.074983	1.250063
H	-0.267508	-2.774772	1.171136
H	2.544367	-1.114008	-0.887357
H	3.746553	-1.559107	0.289647
H	-0.154286	-2.774912	-1.277919
H	0.400950	-1.122068	-1.311813
H	2.709066	-0.003419	1.953697
H	1.545499	0.511285	0.755230
H	-2.323665	-2.026557	-0.250128
H	-2.030532	-1.347326	-1.844555
H	3.474722	2.069342	1.024136
H	4.563881	0.827448	0.458444
H	3.938554	2.438526	-1.365628
H	3.407265	0.817580	-1.774099
H	2.245577	1.993456	-1.175672
H	-2.965954	2.061934	2.091198
H	-1.571137	3.373266	0.307221

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	1.718776
S1	N3	1.693811
O2	C12	1.211369
N3	C12	1.385537
N3	C9	1.447902
C4	H16	1.094124
C4	C6	1.528725
C4	H15	1.094595
C4	C5	1.527472
C5	H17	1.092681
C5	H18	1.093462
C5	C7	1.523157
C6	H20	1.094641
C6	H19	1.093538
C6	C8	1.525227
C7	H22	1.094612
C7	H21	1.094180
C7	C9	1.523796
C8	H24	1.094813
C8	H23	1.094748
C8	C10	1.526336
C9	H25	1.090258
C9	H26	1.093220
C10	C11	1.523435
C10	H28	1.094182
C10	H27	1.092977
C11	H30	1.089729
C11	H31	1.091354
C11	H29	1.089816
C12	C13	1.464137
C13	C14	1.338439
C13	H32	1.078529
C14	H33	1.079459

Total SCF energy

	Value	Units
Total Energy	-958.84396334	Eh
Nuclear Repulsion	1053.98611599	Eh
Electronic Energy	-2012.83007933	Eh
One Electron Energy	-3402.17824860	Eh
Two Electron Energy	1389.34816927	Eh
Potential Energy	-1914.38045989	Eh
Kinetic Energy	955.53649655	Eh
Virial Ratio	2.00346137
Dispersion correction	-0.015121545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.94984	-23.12168	0.82816
y	-5.69831	6.41110	0.71279
z	-0.80866	0.03044	-0.77823
μ [Debye]			3.40977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84396334	Eh
Final Single Point Energy	-958.85908488
Nuclear Repulsion	1053.98611599	Eh
Dispersion correction	-0.015121545	Eh

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