octhilinone_CONF51_water

Title:	octhilinone_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380009
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_CONF51_water
S	-2.993531	-0.144606	1.063383
O	-2.379439	0.500167	-2.597268
N	-2.344903	-0.389800	-0.483272
C	1.874725	0.642030	0.408862
C	0.603153	0.290463	-0.357982
C	3.050626	-0.292946	0.150562
C	-0.004739	-1.045406	0.048822
C	4.321551	0.148205	0.865837
C	-1.298715	-1.379239	-0.678411
C	5.510950	-0.768036	0.608940
C	6.774075	-0.311574	1.323489
C	-2.771469	0.503609	-1.432159
C	-3.738249	1.403299	-0.823926
C	-3.932602	1.164128	0.482213
H	1.655014	0.662138	1.481862
H	2.171353	1.661296	0.143690
H	0.812010	0.283507	-1.432849
H	-0.128153	1.087673	-0.195264
H	3.239515	-0.345811	-0.927459
H	2.800635	-1.310979	0.465101
H	-0.168907	-1.062963	1.131673
H	0.688268	-1.863450	-0.160514
H	4.131601	0.200015	1.943613
H	4.577584	1.167030	0.555037
H	-1.671471	-2.355106	-0.363690
H	-1.128923	-1.438796	-1.752437
H	5.260224	-1.785330	0.924385
H	5.699844	-0.822625	-0.467484
H	7.612649	-0.980395	1.124967
H	7.070901	0.689462	1.004335
H	6.628842	-0.280185	2.405103
H	-4.230785	2.183705	-1.383617
H	-4.592171	1.686842	1.159310

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	1.694987
S1	C14	1.712424
O2	C12	1.229300
N3	C9	1.453127
N3	C12	1.371322
C4	H16	1.094170
C4	H15	1.095448
C4	C6	1.524350
C4	C5	1.525957
C5	H17	1.094993
C5	H18	1.093997
C5	C7	1.523013
C6	H19	1.095720
C6	H20	1.094450
C6	C8	1.523641
C7	H22	1.092372
C7	H21	1.095366
C7	C9	1.521409
C8	H23	1.095612
C8	H24	1.095515
C8	C10	1.523208
C9	H26	1.088994
C9	H25	1.091015
C10	C11	1.521323
C10	H27	1.094192
C10	H28	1.094235
C11	H31	1.091772
C11	H29	1.090843
C11	H30	1.091805
C12	C13	1.453978
C13	C14	1.342004
C13	H32	1.079296
C14	H33	1.080149

Solvation input


CPCM Dielectric	-0.02626357Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85704901	Eh
Nuclear Repulsion	984.65777756	Eh
Electronic Energy	-1943.51482657	Eh
One Electron Energy	-3263.78000330	Eh
Two Electron Energy	1320.26517673	Eh
Potential Energy	-1914.37580817	Eh
Kinetic Energy	955.51875916	Eh
Virial Ratio	2.00349369
Dispersion correction	-0.012498195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.07983	-38.35115	-0.27131
y	-2.41218	2.11865	-0.29353
z	5.34851	-3.12018	2.22834
μ [Debye]			5.75439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85704901	Eh
Final Single Point Energy	-958.86954721
CPCM Dielectric	-0.02626357	Eh
Nuclear Repulsion	984.65777756	Eh
Dispersion correction	-0.012498195	Eh

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