octhilinone_CONF404_octanol

Title:	octhilinone_CONF404_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380183
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_CONF404_octanol
S	-1.739782	0.465023	1.126779
O	-2.320190	-0.131715	-2.541130
N	-2.033085	-0.410158	-0.291520
C	1.220339	-0.826897	-0.352007
C	0.503643	-2.084582	0.134312
C	2.257615	-0.307895	0.634280
C	-0.704663	-2.494592	-0.710233
C	2.971596	0.940307	0.127655
C	-2.027877	-1.863718	-0.292476
C	3.871215	1.618530	1.156483
C	5.021254	0.751945	1.648977
C	-2.125887	0.349005	-1.430831
C	-1.956343	1.748589	-1.069854
C	-1.740654	1.932028	0.242723
H	0.506005	-0.024858	-0.555351
H	1.699469	-1.043093	-1.313193
H	0.197684	-1.960551	1.179623
H	1.224960	-2.906392	0.141457
H	2.983323	-1.098335	0.851930
H	1.760817	-0.080408	1.584631
H	-0.856582	-3.574652	-0.638332
H	-0.515287	-2.288180	-1.766929
H	2.219694	1.662387	-0.208330
H	3.561640	0.686465	-0.760072
H	-2.301319	-2.198898	0.709435
H	-2.827876	-2.193987	-0.956028
H	4.277677	2.534258	0.717781
H	3.265352	1.938788	2.010311
H	5.640776	0.404002	0.819179
H	5.669235	1.307245	2.329365
H	4.670143	-0.129057	2.188327
H	-1.998697	2.541411	-1.801463
H	-1.585814	2.865272	0.764811

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	1.692200
S1	C14	1.712793
O2	C12	1.225402
N3	C12	1.372214
N3	C9	1.453570
C4	H15	1.093110
C4	H16	1.095529
C4	C6	1.522520
C4	C5	1.527066
C5	H17	1.096207
C5	C7	1.530153
C5	H18	1.093490
C6	H19	1.094906
C6	H20	1.096232
C6	C8	1.524613
C7	C9	1.524276
C7	H22	1.093195
C7	H21	1.093059
C8	H24	1.095740
C8	C10	1.525709
C8	H23	1.095282
C9	H25	1.091303
C9	H26	1.090586
C10	C11	1.521877
C10	H28	1.094832
C10	H27	1.093722
C11	H30	1.091405
C11	H29	1.092445
C11	H31	1.091028
C12	C13	1.455295
C13	C14	1.342770
C13	H32	1.079635
C14	H33	1.080507

Solvation input


CPCM Dielectric	-0.02091440Eh
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	-958.86188053	Eh
Nuclear Repulsion	1043.31462874	Eh
Electronic Energy	-2002.17650927	Eh
One Electron Energy	-3381.01956734	Eh
Two Electron Energy	1378.84305806	Eh
Potential Energy	-1914.37047159	Eh
Kinetic Energy	955.50859106	Eh
Virial Ratio	2.00350943
Dispersion correction	-0.014624526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.39140	-25.90154	0.48986
y	-3.40796	3.76159	0.35363
z	5.08204	-3.06421	2.01784
μ [Debye]			5.35390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86188053	Eh
Final Single Point Energy	-958.87650506
CPCM Dielectric	-0.0209144	Eh
Nuclear Repulsion	1043.31462874	Eh
Dispersion correction	-0.014624526	Eh

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