octhilinone_CONF1_gas

Title:	octhilinone_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380450
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_CONF1_gas
S	-2.630904	0.190286	0.872168
O	-0.309550	0.872423	-2.016164
N	-1.657860	-0.155694	-0.470160
C	1.619301	-1.845286	-0.335339
C	0.500559	-1.901638	0.699918
C	2.977566	-1.477971	0.262404
C	-0.830690	-2.411398	0.159571
C	3.068112	-0.073352	0.856020
C	-1.468627	-1.523715	-0.904659
C	2.963089	1.046642	-0.172670
C	3.012388	2.429433	0.461208
C	-1.043151	0.939114	-1.050953
C	-1.438097	2.128126	-0.297169
C	-2.262999	1.861704	0.723409
H	1.363957	-1.145240	-1.134631
H	1.705759	-2.827023	-0.813017
H	0.352039	-0.917412	1.153347
H	0.808820	-2.558284	1.519613
H	3.744617	-1.583530	-0.511032
H	3.230226	-2.209975	1.036467
H	-1.530762	-2.546680	0.990227
H	-0.699610	-3.404574	-0.280356
H	4.021835	0.022271	1.384718
H	2.297345	0.060742	1.622286
H	-2.428859	-1.942824	-1.217405
H	-0.843674	-1.464928	-1.794893
H	3.779615	0.945407	-0.894463
H	2.042253	0.953137	-0.751436
H	2.958394	3.215152	-0.292651
H	2.177046	2.576743	1.148621
H	3.932940	2.578629	1.028720
H	-1.081848	3.110237	-0.565324
H	-2.694753	2.561683	1.422435

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	1.693624
S1	C14	1.717883
O2	C12	1.214187
N3	C12	1.383399
N3	C9	1.447785
C4	C6	1.528758
C4	H16	1.095198
C4	H15	1.092764
C4	C5	1.525292
C5	H18	1.094582
C5	C7	1.524485
C5	H17	1.093781
C6	H20	1.094916
C6	C8	1.527591
C6	H19	1.094401
C7	H21	1.094711
C7	H22	1.094128
C7	C9	1.525625
C8	H24	1.095092
C8	H23	1.094647
C8	C10	1.524342
C9	H26	1.089284
C9	H25	1.093393
C10	C11	1.521954
C10	H27	1.094508
C10	H28	1.091628
C11	H31	1.091671
C11	H30	1.091803
C11	H29	1.090217
C12	C13	1.462164
C13	C14	1.339038
C13	H32	1.078593
C14	H33	1.079361

Total SCF energy

	Value	Units
Total Energy	-958.84552608	Eh
Nuclear Repulsion	1063.53652904	Eh
Electronic Energy	-2022.38205512	Eh
One Electron Energy	-3421.54969425	Eh
Two Electron Energy	1399.16763913	Eh
Potential Energy	-1914.37415231	Eh
Kinetic Energy	955.52862623	Eh
Virial Ratio	2.00347127
Dispersion correction	-0.015556176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.09761	-22.92360	-0.82598
y	-4.56388	4.33616	-0.22772
z	3.05376	-2.01355	1.04021
μ [Debye]			3.42544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84552608	Eh
Final Single Point Energy	-958.86108225
Nuclear Repulsion	1063.53652904	Eh
Dispersion correction	-0.015556176	Eh

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