octhilinone_CONF123_water

Title:	octhilinone_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380108
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_CONF123_water
S	-1.849656	0.655375	-1.634509
O	-2.120925	0.112909	2.084064
N	-2.013602	-0.210399	-0.184394
C	2.018260	-2.001226	-0.164775
C	0.634903	-1.567054	0.304348
C	3.157118	-1.559200	0.751794
C	-0.471153	-2.114919	-0.586037
C	3.233903	-0.057731	1.019870
C	-1.867930	-1.656705	-0.191731
C	3.369920	0.799893	-0.232179
C	3.517867	2.279318	0.090893
C	-2.053120	0.567868	0.944356
C	-2.009755	1.966649	0.549280
C	-1.895152	2.136863	-0.776891
H	2.185470	-1.623438	-1.178306
H	2.043321	-3.092076	-0.247585
H	0.583712	-0.473961	0.318429
H	0.471489	-1.894558	1.336632
H	4.104415	-1.891194	0.315591
H	3.066186	-2.082129	1.708731
H	-0.469653	-3.207472	-0.553895
H	-0.274391	-1.845205	-1.628810
H	4.090512	0.133539	1.673882
H	2.354568	0.267389	1.585361
H	-2.115420	-1.996279	0.812985
H	-2.613868	-2.084341	-0.863088
H	4.234198	0.461501	-0.812310
H	2.498647	0.660568	-0.878649
H	2.647557	2.653924	0.633331
H	4.395753	2.463372	0.713173
H	3.624006	2.880201	-0.813204
H	-2.055337	2.770149	1.268197
H	-1.841290	3.067893	-1.321592

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	1.696843
S1	C14	1.712421
O2	C12	1.229032
N3	C12	1.371619
N3	C9	1.453642
C4	C5	1.523896
C4	C6	1.527247
C4	H15	1.094499
C4	H16	1.094276
C5	H18	1.095250
C5	H17	1.094382
C5	C7	1.521940
C6	C8	1.527144
C6	H20	1.094281
C6	H19	1.094470
C7	C9	1.521980
C7	H21	1.093027
C7	H22	1.094914
C8	H24	1.094858
C8	H23	1.094575
C8	C10	1.523695
C9	H25	1.089044
C9	H26	1.090879
C10	C11	1.521500
C10	H28	1.093824
C10	H27	1.094549
C11	H30	1.091692
C11	H29	1.091791
C11	H31	1.090742
C12	C13	1.454151
C13	H32	1.079135
C13	C14	1.341952
C14	H33	1.080008

Solvation input


CPCM Dielectric	-0.02601864Eh
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	-958.85575499	Eh
Nuclear Repulsion	1039.00829062	Eh
Electronic Energy	-1997.86404560	Eh
One Electron Energy	-3372.56727591	Eh
Two Electron Energy	1374.70323031	Eh
Potential Energy	-1914.37359822	Eh
Kinetic Energy	955.51784323	Eh
Virial Ratio	2.00349330
Dispersion correction	-0.014012092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.49233	-25.12012	0.37221
y	-4.59457	4.89282	0.29825
z	1.93716	-4.16609	-2.22893
μ [Debye]			5.79376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85575499	Eh
Final Single Point Energy	-958.86976708
CPCM Dielectric	-0.02601864	Eh
Nuclear Repulsion	1039.00829062	Eh
Dispersion correction	-0.014012092	Eh

Report data

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