octhilinone_CONF91_octanol

Title:	octhilinone_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380124
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_CONF91_octanol
S	-3.302801	-0.561656	0.351919
O	-0.794069	1.635128	-1.400900
N	-1.901499	-0.169106	-0.515988
C	1.538026	-0.245809	0.734033
C	0.369495	-1.056212	1.291237
C	2.645996	-1.089908	0.114016
C	-0.359406	-1.946152	0.289823
C	3.818928	-0.275868	-0.426735
C	-0.971340	-1.215986	-0.898963
C	4.613052	0.481442	0.631752
C	5.801834	1.228260	0.045641
C	-1.742181	1.169350	-0.780144
C	-2.870280	1.890899	-0.208719
C	-3.753597	1.090816	0.406327
H	1.945682	0.349292	1.555914
H	1.179873	0.479472	-0.003322
H	-0.346416	-0.371022	1.755578
H	0.733822	-1.692868	2.103335
H	2.236750	-1.684571	-0.708410
H	3.012363	-1.812172	0.852976
H	-1.137274	-2.509666	0.814654
H	0.315748	-2.703734	-0.115996
H	3.450885	0.431730	-1.178483
H	4.498950	-0.949654	-0.958395
H	-1.481955	-1.928472	-1.550793
H	-0.203708	-0.735205	-1.503935
H	3.966313	1.193434	1.151550
H	4.963049	-0.222890	1.393549
H	6.494422	0.547513	-0.454009
H	5.481867	1.967958	-0.691438
H	6.363231	1.757990	0.817036
H	-2.964758	2.963182	-0.289081
H	-4.669240	1.374313	0.904642

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	1.713721
S1	N3	1.694404
O2	C12	1.225236
N3	C12	1.373545
N3	C9	1.451834
C4	H15	1.093534
C4	C6	1.524638
C4	H16	1.094531
C4	C5	1.527316
C5	H18	1.094335
C5	H17	1.094361
C5	C7	1.525162
C6	C8	1.526710
C6	H19	1.094299
C6	H20	1.096336
C7	H21	1.094566
C7	C9	1.523423
C7	H22	1.092910
C8	H23	1.096027
C8	H24	1.095025
C8	C10	1.524646
C9	H26	1.089220
C9	H25	1.092358
C10	C11	1.521337
C10	H27	1.093341
C10	H28	1.094950
C11	H31	1.091252
C11	H30	1.092162
C11	H29	1.092129
C12	C13	1.455942
C13	H32	1.079433
C13	C14	1.341143
C14	H33	1.080320

Solvation input


CPCM Dielectric	-0.01957676Eh
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	-958.86316854	Eh
Nuclear Repulsion	1018.61386955	Eh
Electronic Energy	-1977.47703809	Eh
One Electron Energy	-3331.97418490	Eh
Two Electron Energy	1354.49714681	Eh
Potential Energy	-1914.37318434	Eh
Kinetic Energy	955.51001580	Eh
Virial Ratio	2.00350928
Dispersion correction	-0.013784730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.98208	-33.34721	-1.36513
y	-3.50227	2.31348	-1.18879
z	3.62405	-2.53494	1.08912
μ [Debye]			5.36974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86316854	Eh
Final Single Point Energy	-958.87695327
CPCM Dielectric	-0.01957676	Eh
Nuclear Repulsion	1018.61386955	Eh
Dispersion correction	-0.013784730	Eh

Report data

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