octhilinone_CONF310_gas

Title:	octhilinone_CONF310_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380376
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_CONF310_gas
S	-1.748638	0.278119	-1.741354
O	-1.553562	0.837060	1.973698
N	-1.737944	-0.116541	-0.096256
C	1.937236	-2.425415	0.020917
C	0.473910	-2.294519	-0.398690
C	2.554552	-1.136064	0.563151
C	-0.477753	-2.065756	0.772634
C	2.631924	-0.006513	-0.459386
C	-1.829035	-1.488425	0.372216
C	3.272917	1.271086	0.076846
C	2.434204	1.980604	1.131990
C	-1.589532	0.953604	0.766892
C	-1.498107	2.170909	-0.038934
C	-1.568437	1.942199	-1.357347
H	2.523966	-2.765600	-0.837814
H	2.027219	-3.211810	0.776842
H	0.169329	-3.198057	-0.935147
H	0.386656	-1.482424	-1.124597
H	3.566194	-1.356494	0.918273
H	2.001253	-0.803880	1.445184
H	-0.039788	-1.397093	1.515521
H	-0.652549	-3.012391	1.292321
H	1.632198	0.239570	-0.832484
H	3.198790	-0.357637	-1.327940
H	-2.507052	-1.492403	1.226668
H	-2.298957	-2.088817	-0.410066
H	4.262652	1.040670	0.483546
H	3.444587	1.955429	-0.758359
H	2.286918	1.370966	2.023478
H	2.905291	2.910708	1.451176
H	1.444227	2.228210	0.743863
H	-1.386943	3.143290	0.414727
H	-1.525529	2.667321	-2.155829

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	1.691809
S1	C14	1.717293
O2	C12	1.212954
N3	C12	1.382845
N3	C9	1.452525
C4	C5	1.527916
C4	C6	1.528896
C4	H15	1.094256
C4	H16	1.094503
C5	C7	1.526432
C5	H17	1.094046
C5	H18	1.092727
C6	H19	1.094587
C6	H20	1.092917
C6	C8	1.525599
C7	H22	1.093959
C7	H21	1.091240
C7	C9	1.523026
C8	H23	1.095085
C8	H24	1.094994
C8	C10	1.526655
C9	H26	1.092365
C9	H25	1.090785
C10	H28	1.093327
C10	H27	1.094565
C10	C11	1.523215
C11	H31	1.091790
C11	H30	1.090365
C11	H29	1.090001
C12	C13	1.462719
C13	H32	1.078745
C13	C14	1.339951
C14	H33	1.079452

Total SCF energy

	Value	Units
Total Energy	-958.84259132	Eh
Nuclear Repulsion	1068.51702576	Eh
Electronic Energy	-2027.35961708	Eh
One Electron Energy	-3431.40802332	Eh
Two Electron Energy	1404.04840624	Eh
Potential Energy	-1914.37001241	Eh
Kinetic Energy	955.52742109	Eh
Virial Ratio	2.00346947
Dispersion correction	-0.016001465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.75564	-20.71994	0.03570
y	-5.41267	5.24006	-0.17261
z	4.10074	-5.43496	-1.33422
μ [Debye]			3.42078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84259132	Eh
Final Single Point Energy	-958.85859279
Nuclear Repulsion	1068.51702576	Eh
Dispersion correction	-0.016001465	Eh

Report data

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