octhilinone_CONF134_water

Title:	octhilinone_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380104
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_CONF134_water
S	-1.521945	0.313768	1.210033
O	-1.805055	0.332608	-2.541940
N	-1.836442	-0.289381	-0.341896
C	1.303182	-1.283914	-0.138042
C	0.325106	-2.433996	0.090512
C	2.258271	-1.081135	1.030629
C	-0.812774	-2.504795	-0.929904
C	3.256283	0.055948	0.830437
C	-2.058897	-1.711328	-0.557848
C	2.618741	1.439428	0.754639
C	3.647478	2.552060	0.621013
C	-1.652509	0.614489	-1.354634
C	-1.273623	1.893052	-0.778283
C	-1.165113	1.854913	0.560358
H	0.761393	-0.355778	-0.328784
H	1.877354	-1.482684	-1.049491
H	-0.091521	-2.373315	1.102235
H	0.886256	-3.371466	0.065304
H	2.805067	-2.012062	1.210852
H	1.674779	-0.891311	1.938309
H	-1.146585	-3.538681	-1.043384
H	-0.455620	-2.192839	-1.914549
H	3.839533	-0.126076	-0.078905
H	3.974971	0.046270	1.655999
H	-2.502710	-2.118247	0.351601
H	-2.814008	-1.808920	-1.337750
H	1.925450	1.491116	-0.088734
H	2.012802	1.604845	1.651299
H	4.243835	2.432932	-0.285582
H	3.172450	3.532840	0.573427
H	4.336536	2.561298	1.467582
H	-1.094278	2.769213	-1.382049
H	-0.901649	2.664680	1.224477

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	1.694456
S1	C14	1.710127
O2	C12	1.229806
N3	C12	1.369836
N3	C9	1.455354
C4	H15	1.091492
C4	C6	1.522861
C4	H16	1.095410
C4	C5	1.526944
C5	H17	1.095830
C5	C7	1.530043
C5	H18	1.092875
C6	C8	1.526127
C6	H19	1.094574
C6	H20	1.095618
C7	C9	1.523430
C7	H22	1.092887
C7	H21	1.092350
C8	C10	1.525196
C8	H23	1.095544
C8	H24	1.094604
C9	H25	1.090711
C9	H26	1.089938
C10	C11	1.521218
C10	H28	1.094771
C10	H27	1.092979
C11	H31	1.091588
C11	H30	1.090800
C11	H29	1.091672
C12	C13	1.452742
C13	C14	1.343573
C13	H32	1.079053
C14	H33	1.079903

Solvation input


CPCM Dielectric	-0.02640293Eh
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	-958.85394319	Eh
Nuclear Repulsion	1069.07527158	Eh
Electronic Energy	-2027.92921476	Eh
One Electron Energy	-3432.49499468	Eh
Two Electron Energy	1404.56577992	Eh
Potential Energy	-1914.37672499	Eh
Kinetic Energy	955.52278180	Eh
Virial Ratio	2.00348622
Dispersion correction	-0.015992702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.39453	-21.03778	0.35675
y	-3.05022	2.98285	-0.06737
z	3.53972	-1.25575	2.28397
μ [Debye]			5.87828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85394319	Eh
Final Single Point Energy	-958.86993589
CPCM Dielectric	-0.02640293	Eh
Nuclear Repulsion	1069.07527158	Eh
Dispersion correction	-0.015992702	Eh

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