octhilinone_CONF39_gas

Title:	octhilinone_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380352
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_CONF39_gas
S	-1.917515	1.346522	-1.182752
O	-3.390439	-1.418743	0.909796
N	-2.211153	-0.238447	-0.664430
C	1.839292	-1.382922	0.797596
C	0.342599	-1.317233	0.506268
C	2.619375	-0.149254	0.356203
C	0.004753	-1.314413	-0.978711
C	4.089728	-0.199196	0.751527
C	-1.493575	-1.346145	-1.257294
C	4.871314	1.036155	0.322356
C	6.338792	0.980696	0.721853
C	-3.089812	-0.361393	0.399646
C	-3.549156	0.981862	0.754641
C	-3.005241	1.948016	0.004274
H	2.267013	-2.274231	0.325313
H	1.978697	-1.520569	1.873988
H	-0.073625	-0.423323	0.980606
H	-0.157053	-2.166321	0.981020
H	2.155971	0.743573	0.790815
H	2.549014	-0.024470	-0.728986
H	0.447260	-2.192061	-1.460097
H	0.452608	-0.446587	-1.472363
H	4.553521	-1.091400	0.316676
H	4.170536	-0.319890	1.837319
H	-1.941838	-2.245683	-0.835127
H	-1.683209	-1.366192	-2.333712
H	4.791776	1.156541	-0.762340
H	4.406998	1.926490	0.757189
H	6.451939	0.895668	1.803881
H	6.839565	0.121318	0.272937
H	6.875142	1.875447	0.405094
H	-4.254604	1.143655	1.554446
H	-3.179166	3.011476	0.069770

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	1.693224
S1	C14	1.718713
O2	C12	1.211866
N3	C12	1.385430
N3	C9	1.446859
C4	H16	1.094075
C4	C6	1.524891
C4	H15	1.095641
C4	C5	1.526197
C5	H17	1.094218
C5	H18	1.093614
C5	C7	1.522928
C6	C8	1.523389
C6	H20	1.094604
C6	H19	1.095797
C7	H22	1.094252
C7	H21	1.094445
C7	C9	1.524337
C8	H24	1.095464
C8	H23	1.095549
C8	C10	1.523534
C9	H25	1.090107
C9	H26	1.093178
C10	C11	1.521895
C10	H27	1.094251
C10	H28	1.094242
C11	H30	1.091251
C11	H29	1.091245
C11	H31	1.090223
C12	C13	1.463336
C13	H32	1.078667
C13	C14	1.338786
C14	H33	1.079577

Total SCF energy

	Value	Units
Total Energy	-958.84629602	Eh
Nuclear Repulsion	995.94172822	Eh
Electronic Energy	-1954.78802424	Eh
One Electron Energy	-3286.14064168	Eh
Two Electron Energy	1331.35261744	Eh
Potential Energy	-1914.38189324	Eh
Kinetic Energy	955.53559722	Eh
Virial Ratio	2.00346476
Dispersion correction	-0.012688382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.54753	-33.92331	0.62422
y	-3.09451	4.13790	1.04339
z	4.12417	-4.76621	-0.64203
μ [Debye]			3.49487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84629602	Eh
Final Single Point Energy	-958.8589844
Nuclear Repulsion	995.94172822	Eh
Dispersion correction	-0.012688382	Eh

Report data

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