octhilinone_CONF400_gas

Title:	octhilinone_CONF400_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380349
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_CONF400_gas
S	-1.832390	1.234054	0.981208
O	-3.175287	-0.744104	-1.926298
N	-1.936022	-0.031312	-0.138180
C	1.958149	-2.210035	0.075579
C	1.377352	-1.628231	-1.213608
C	2.546517	-1.189872	1.046895
C	0.318163	-0.546335	-1.025421
C	3.685174	-0.358051	0.469356
C	-0.889788	-1.026397	-0.231803
C	4.345788	0.546103	1.502495
C	5.484904	1.373402	0.925053
C	-2.989057	0.052950	-1.032230
C	-3.776814	1.235582	-0.682894
C	-3.266967	1.931949	0.341027
H	2.735908	-2.930821	-0.194028
H	1.193231	-2.794135	0.595916
H	0.949663	-2.444781	-1.803012
H	2.183555	-1.218173	-1.826819
H	2.910460	-1.725049	1.929345
H	1.761734	-0.520950	1.417047
H	-0.027179	-0.212373	-2.006394
H	0.752106	0.332672	-0.538603
H	3.320857	0.257128	-0.359955
H	4.439170	-1.025544	0.037205
H	-0.609602	-1.329597	0.779697
H	-1.336211	-1.897856	-0.712763
H	3.593038	1.211085	1.936903
H	4.720027	-0.063847	2.330233
H	5.941000	2.012201	1.681556
H	6.270295	0.734675	0.517678
H	5.137019	2.018541	0.116600
H	-4.671466	1.498888	-1.224825
H	-3.655622	2.837023	0.782548

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	1.692608
S1	C14	1.718982
O2	C12	1.212161
N3	C12	1.383947
N3	C9	1.446916
C4	C5	1.528994
C4	H15	1.094134
C4	C6	1.526553
C4	H16	1.094085
C5	H18	1.092766
C5	C7	1.525711
C5	H17	1.094106
C6	C8	1.523817
C6	H19	1.094343
C6	H20	1.095606
C7	H21	1.092291
C7	C9	1.522969
C7	H22	1.094510
C8	H24	1.095815
C8	H23	1.094956
C8	C10	1.523575
C9	H26	1.090897
C9	H25	1.092505
C10	H28	1.094186
C10	C11	1.521660
C10	H27	1.094324
C11	H29	1.090131
C11	H31	1.091249
C11	H30	1.091222
C12	C13	1.463289
C13	H32	1.078620
C13	C14	1.339136
C14	H33	1.079422

Total SCF energy

	Value	Units
Total Energy	-958.84454108	Eh
Nuclear Repulsion	1002.34180796	Eh
Electronic Energy	-1961.18634904	Eh
One Electron Energy	-3298.79930270	Eh
Two Electron Energy	1337.61295366	Eh
Potential Energy	-1914.37730913	Eh
Kinetic Energy	955.53276805	Eh
Virial Ratio	2.00346589
Dispersion correction	-0.013061859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.99738	-32.37521	0.62216
y	-4.98842	5.74047	0.75205
z	2.82906	-1.82196	1.00710
μ [Debye]			3.56479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84454108	Eh
Final Single Point Energy	-958.85760294
Nuclear Repulsion	1002.34180796	Eh
Dispersion correction	-0.013061859	Eh

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