octhilinone_CONF97_octanol

Title:	octhilinone_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380122
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_CONF97_octanol
S	-0.894672	1.462802	-0.866747
O	-3.460035	-0.959128	0.454471
N	-1.728690	-0.004305	-0.708182
C	1.759262	-2.320046	0.766290
C	0.332680	-1.912027	0.402965
C	2.830634	-1.266650	0.485957
C	0.145840	-1.589189	-1.072702
C	2.600490	0.057501	1.206014
C	-1.274750	-1.178279	-1.433343
C	3.727706	1.069976	1.022237
C	3.893842	1.554921	-0.411281
C	-2.758288	0.012208	0.201170
C	-2.847152	1.348127	0.774561
C	-1.921445	2.192013	0.296048
H	2.017335	-3.238314	0.228978
H	1.785248	-2.577772	1.829816
H	0.031728	-1.056195	1.014190
H	-0.347237	-2.724479	0.677078
H	2.910868	-1.099812	-0.592109
H	3.800970	-1.671933	0.792078
H	0.391636	-2.465571	-1.679588
H	0.843071	-0.807449	-1.390128
H	2.467651	-0.139611	2.275277
H	1.664084	0.512729	0.866021
H	-1.977504	-1.975422	-1.192415
H	-1.357391	-0.992785	-2.506512
H	3.534740	1.931979	1.667087
H	4.669718	0.636562	1.373889
H	4.189358	0.752212	-1.088808
H	2.962975	1.980415	-0.794408
H	4.659061	2.330066	-0.480245
H	-3.589761	1.606717	1.514387
H	-1.772484	3.229819	0.557322

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	C14	1.714090
S1	N3	1.695032
O2	C12	1.224787
N3	C12	1.373778
N3	C9	1.452630
C4	C6	1.528420
C4	H15	1.094770
C4	H16	1.094617
C4	C5	1.527619
C5	C7	1.522080
C5	H17	1.093900
C5	H18	1.094305
C6	H20	1.095224
C6	H19	1.093846
C6	C8	1.524737
C7	H22	1.094535
C7	C9	1.522165
C7	H21	1.093971
C8	H24	1.095301
C8	H23	1.095364
C8	C10	1.526268
C9	H26	1.092213
C9	H25	1.089654
C10	C11	1.522415
C10	H28	1.094940
C10	H27	1.093671
C11	H29	1.091199
C11	H30	1.092861
C11	H31	1.091405
C12	C13	1.456487
C13	C14	1.340915
C13	H32	1.079666
C14	H33	1.080507

Solvation input


CPCM Dielectric	-0.02060614Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86304532	Eh
Nuclear Repulsion	1046.22879385	Eh
Electronic Energy	-2005.09183917	Eh
One Electron Energy	-3386.73646061	Eh
Two Electron Energy	1381.64462144	Eh
Potential Energy	-1914.37125616	Eh
Kinetic Energy	955.50821083	Eh
Virial Ratio	2.00351105
Dispersion correction	-0.014715767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.45593	-23.90932	1.54661
y	-5.57543	6.87720	1.30177
z	2.94834	-3.53222	-0.58388
μ [Debye]			5.34837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86304532	Eh
Final Single Point Energy	-958.87776109
CPCM Dielectric	-0.02060614	Eh
Nuclear Repulsion	1046.22879385	Eh
Dispersion correction	-0.014715767	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License