molinate_CONF11_octanol

Title:	molinate_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367296
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF11_octanol
S	1.763652	-0.544444	-0.292260
O	0.960065	1.860623	0.393233
N	-0.630080	0.569823	-0.591655
C	-2.783961	-1.388221	0.604005
C	-2.940026	0.043900	1.113044
C	-1.455726	-1.713573	-0.069336
C	-3.003067	1.082911	-0.007010
C	-1.024045	-0.717455	-1.140649
C	-1.648690	1.606579	-0.475141
C	0.604835	0.811544	-0.115769
C	3.248369	0.186267	0.454660
C	4.395510	-0.792977	0.282543
H	-2.923925	-2.081820	1.437409
H	-3.601473	-1.590693	-0.095904
H	-3.869919	0.094284	1.684374
H	-2.140885	0.292335	1.819739
H	-1.523019	-2.702813	-0.530162
H	-0.664171	-1.782591	0.681795
H	-3.570109	1.956289	0.323775
H	-3.567770	0.669877	-0.847603
H	-0.205746	-1.128937	-1.735270
H	-1.830731	-0.543756	-1.855501
H	-1.764069	2.116735	-1.436624
H	-1.289966	2.348236	0.234300
H	3.473441	1.131684	-0.036738
H	3.062957	0.383174	1.510037
H	4.617770	-0.974365	-0.769456
H	5.294184	-0.384276	0.745191
H	4.189418	-1.753136	0.756968

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	C10	1.792403
S1	C11	1.815547
O2	C10	1.218950
N3	C10	1.345330
N3	C8	1.453853
N3	C9	1.458083
C4	C6	1.524287
C4	H13	1.093267
C4	C5	1.527890
C4	H14	1.095077
C5	H15	1.092546
C5	C7	1.529065
C5	H16	1.095337
C6	H17	1.093382
C6	H18	1.093399
C6	C8	1.525225
C7	H19	1.092586
C7	H20	1.093656
C7	C9	1.525684
C8	H21	1.092019
C8	H22	1.091754
C9	H24	1.087219
C9	H23	1.094541
C11	H26	1.089482
C11	H25	1.089010
C11	C12	1.518050
C12	H28	1.090273
C12	H29	1.090623
C12	H27	1.090414

Solvation input


CPCM Dielectric	-0.01574679Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-881.46731284	Eh
Nuclear Repulsion	865.61955201	Eh
Electronic Energy	-1747.08686485	Eh
One Electron Energy	-2924.10001845	Eh
Two Electron Energy	1177.01315360	Eh
Potential Energy	-1759.95255834	Eh
Kinetic Energy	878.48524550	Eh
Virial Ratio	2.00339456
Dispersion correction	-0.011485047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.08147	5.18218	-0.89929
y	-4.14694	3.16717	-0.97978
z	1.92551	-2.35957	-0.43407
μ [Debye]			3.55588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46731284	Eh
Final Single Point Energy	-881.47879789
CPCM Dielectric	-0.01574679	Eh
Nuclear Repulsion	865.61955201	Eh
Dispersion correction	-0.011485047	Eh

Report data

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