octhilinone_CONF316_gas

Title:	octhilinone_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380375
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_CONF316_gas
S	-1.404162	0.853456	-1.564302
O	-2.048616	0.004816	2.043869
N	-1.682895	-0.121932	-0.209798
C	2.157147	-2.224577	-0.225055
C	0.780466	-1.906815	-0.803254
C	2.505437	-1.450472	1.049220
C	-0.378549	-2.202486	0.142063
C	2.271374	0.056751	0.979558
C	-1.696800	-1.572191	-0.289542
C	3.052436	0.776030	-0.113129
C	2.771605	2.271890	-0.130825
C	-1.846958	0.558089	0.983737
C	-1.734105	1.989280	0.704074
C	-1.505954	2.262507	-0.587553
H	2.907498	-2.020880	-0.993811
H	2.232473	-3.296178	-0.016625
H	0.641688	-2.472445	-1.729954
H	0.762516	-0.854498	-1.098777
H	3.554676	-1.641751	1.293922
H	1.933232	-1.850381	1.890582
H	-0.161111	-1.859656	1.155132
H	-0.526810	-3.283968	0.217032
H	2.533696	0.493081	1.948160
H	1.203523	0.264589	0.852117
H	-2.506815	-1.919524	0.352846
H	-1.954516	-1.858510	-1.311848
H	4.123578	0.600788	0.027407
H	2.806018	0.356257	-1.092598
H	3.047524	2.738953	0.815957
H	3.325199	2.777816	-0.922257
H	1.709183	2.465275	-0.291986
H	-1.831418	2.727912	1.483991
H	-1.386623	3.232408	-1.046340

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	1.692263
S1	C14	1.717505
O2	C12	1.212706
N3	C12	1.383427
N3	C9	1.452516
C4	C5	1.526610
C4	H16	1.094279
C4	H15	1.093391
C4	C6	1.531118
C5	C7	1.524586
C5	H17	1.094518
C5	H18	1.093173
C6	C8	1.526879
C6	H19	1.094244
C6	H20	1.093268
C7	H22	1.094169
C7	H21	1.091385
C7	C9	1.523595
C8	H24	1.095328
C8	C10	1.523609
C8	H23	1.094252
C9	H26	1.092477
C9	H25	1.090608
C10	H28	1.093751
C10	H27	1.094443
C10	C11	1.522096
C11	H30	1.090317
C11	H31	1.091838
C11	H29	1.091181
C12	C13	1.462619
C13	H32	1.078572
C13	C14	1.339778
C14	H33	1.079552

Total SCF energy

	Value	Units
Total Energy	-958.84293418	Eh
Nuclear Repulsion	1073.64823375	Eh
Electronic Energy	-2032.49116793	Eh
One Electron Energy	-3441.57794216	Eh
Two Electron Energy	1409.08677423	Eh
Potential Energy	-1914.37266739	Eh
Kinetic Energy	955.52973321	Eh
Virial Ratio	2.00346740
Dispersion correction	-0.016370394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.21176	-20.85850	0.35325
y	-5.33993	5.65202	0.31209
z	1.37179	-2.61402	-1.24222
μ [Debye]			3.37715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84293418	Eh
Final Single Point Energy	-958.85930457
Nuclear Repulsion	1073.64823375	Eh
Dispersion correction	-0.016370394	Eh

Report data

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