octhilinone_CONF107_octanol

Title:	octhilinone_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380271
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_CONF107_octanol
S	-2.498656	0.314084	1.179451
O	-2.682004	0.020813	-2.570864
N	-2.267438	-0.375043	-0.350532
C	2.185419	-0.227309	-0.608773
C	0.694457	-0.338519	-0.914250
C	2.494347	0.249834	0.807270
C	-0.022668	-1.404094	-0.096012
C	3.965524	0.578428	1.044690
C	-1.481486	-1.588911	-0.487006
C	4.901178	-0.622202	0.960606
C	6.343370	-0.264415	1.285552
C	-2.774405	0.356540	-1.396580
C	-3.417822	1.546684	-0.858254
C	-3.332406	1.635602	0.477524
H	2.634791	0.472666	-1.320994
H	2.661574	-1.194904	-0.796638
H	0.562176	-0.560613	-1.977768
H	0.225166	0.636997	-0.748739
H	2.176015	-0.500394	1.538701
H	1.895489	1.143417	1.014221
H	0.046587	-1.182578	0.973354
H	0.471107	-2.371053	-0.231366
H	4.070302	1.036996	2.033675
H	4.286926	1.340169	0.324978
H	-1.941965	-2.381612	0.106667
H	-1.561766	-1.887419	-1.532044
H	4.553315	-1.398587	1.650074
H	4.858199	-1.064128	-0.038815
H	6.997402	-1.135779	1.223315
H	6.733105	0.485979	0.594260
H	6.435193	0.142559	2.294862
H	-3.902042	2.274528	-1.491411
H	-3.722877	2.414726	1.115944

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	1.712965
S1	N3	1.693873
O2	C12	1.224824
N3	C9	1.452522
N3	C12	1.373479
C4	C5	1.525992
C4	H16	1.094649
C4	C6	1.525870
C4	H15	1.095061
C5	H17	1.094484
C5	C7	1.522902
C5	H18	1.095107
C6	C8	1.526009
C6	H20	1.095422
C6	H19	1.095066
C7	H22	1.094141
C7	H21	1.094262
C7	C9	1.521573
C8	H23	1.095150
C8	H24	1.096145
C8	C10	1.524477
C9	H26	1.089796
C9	H25	1.092183
C10	H28	1.093612
C10	H27	1.095056
C10	C11	1.521026
C11	H31	1.092138
C11	H29	1.091287
C11	H30	1.092185
C12	C13	1.456099
C13	H32	1.079404
C13	C14	1.341456
C14	H33	1.080316

Solvation input


CPCM Dielectric	-0.02069610Eh
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	-958.86446396	Eh
Nuclear Repulsion	999.27293403	Eh
Electronic Energy	-1958.13739799	Eh
One Electron Energy	-3292.95390419	Eh
Two Electron Energy	1334.81650619	Eh
Potential Energy	-1914.37973751	Eh
Kinetic Energy	955.51527354	Eh
Virial Ratio	2.00350511
Dispersion correction	-0.012989541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.36776	-35.15243	0.21533
y	-3.54685	3.78258	0.23573
z	4.43896	-2.37630	2.06266
μ [Debye]			5.30529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86446396	Eh
Final Single Point Energy	-958.8774535
CPCM Dielectric	-0.0206961	Eh
Nuclear Repulsion	999.27293403	Eh
Dispersion correction	-0.012989541	Eh

Report data

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