octhilinone_CONF411_octanol

Title:	octhilinone_CONF411_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380181
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_CONF411_octanol
S	-2.792634	-0.622914	-1.475870
O	-2.458884	1.565440	1.563662
N	-2.330736	-0.175192	0.088407
C	2.080956	-0.485631	-0.422968
C	0.632619	-0.963647	-0.391114
C	3.001179	-1.187827	0.569830
C	-0.059297	-0.733585	0.946331
C	4.474202	-0.823144	0.406840
C	-1.546784	-1.057323	0.938999
C	4.791315	0.645059	0.668885
C	6.277107	0.952590	0.561988
C	-2.715290	1.086919	0.464948
C	-3.447395	1.696578	-0.634291
C	-3.551490	0.895517	-1.706155
H	2.095165	0.594622	-0.248192
H	2.474635	-0.631632	-1.434402
H	0.589059	-2.028815	-0.643760
H	0.088730	-0.441220	-1.182978
H	2.889226	-2.271160	0.452735
H	2.690808	-0.962664	1.595451
H	0.081406	0.301351	1.270946
H	0.394874	-1.359157	1.719149
H	4.804012	-1.089821	-0.603868
H	5.069124	-1.439376	1.088937
H	-1.954605	-0.983104	1.947585
H	-1.715376	-2.085511	0.613286
H	4.245027	1.279008	-0.034911
H	4.430535	0.920106	1.665611
H	6.659735	0.719240	-0.433959
H	6.483303	2.007257	0.751637
H	6.858619	0.370748	1.280320
H	-3.855824	2.693896	-0.570575
H	-4.039231	1.107115	-2.646578

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	1.691380
S1	C14	1.713046
O2	C12	1.225520
N3	C12	1.372075
N3	C9	1.454731
C4	C5	1.525514
C4	H16	1.095125
C4	C6	1.524971
C4	H15	1.094393
C5	H18	1.093524
C5	H17	1.095587
C5	C7	1.523298
C6	H19	1.095379
C6	H20	1.094955
C6	C8	1.526223
C7	C9	1.522326
C7	H22	1.093096
C7	H21	1.093739
C8	H23	1.096094
C8	H24	1.094957
C8	C10	1.524745
C9	H25	1.090446
C9	H26	1.091642
C10	C11	1.521046
C10	H28	1.095115
C10	H27	1.093458
C11	H31	1.092107
C11	H30	1.091241
C11	H29	1.092139
C12	C13	1.454644
C13	H32	1.079591
C13	C14	1.342172
C14	H33	1.080306

Solvation input


CPCM Dielectric	-0.02060193Eh
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	-958.86393479	Eh
Nuclear Repulsion	991.14899240	Eh
Electronic Energy	-1950.01292719	Eh
One Electron Energy	-3276.77025893	Eh
Two Electron Energy	1326.75733174	Eh
Potential Energy	-1914.38138847	Eh
Kinetic Energy	955.51745368	Eh
Virial Ratio	2.00350227
Dispersion correction	-0.012697690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.25165	-36.36833	-0.11668
y	-3.02168	1.87221	-1.14947
z	4.33440	-6.07074	-1.73635
μ [Debye]			5.30122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86393479	Eh
Final Single Point Energy	-958.87663248
CPCM Dielectric	-0.02060193	Eh
Nuclear Repulsion	991.1489924	Eh
Dispersion correction	-0.012697690	Eh

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