octhilinone_CONF334_water

Title:	octhilinone_CONF334_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380048
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_CONF334_water
S	-1.895425	0.437495	1.211494
O	-2.160286	0.331851	-2.544133
N	-1.952785	-0.252029	-0.335543
C	2.284836	-1.584255	-0.499002
C	0.853103	-1.217018	-0.881326
C	2.647984	-1.326554	0.963115
C	-0.200641	-1.995283	-0.106307
C	2.413617	0.104827	1.443189
C	-1.628639	-1.658637	-0.508564
C	3.142013	1.182876	0.644905
C	4.657141	1.042303	0.668041
C	-2.130500	0.646300	-1.356304
C	-2.283244	1.975378	-0.787058
C	-2.169098	1.992965	0.549899
H	2.971821	-1.033727	-1.148226
H	2.454113	-2.642684	-0.719674
H	0.714506	-1.398505	-1.951294
H	0.702876	-0.142094	-0.739912
H	3.697385	-1.597037	1.110626
H	2.083834	-2.005362	1.609038
H	-0.079481	-1.841811	0.970205
H	-0.065502	-3.067895	-0.270681
H	2.720313	0.174075	2.491755
H	1.340662	0.322878	1.437040
H	-2.338759	-2.260273	0.061189
H	-1.794254	-1.884357	-1.561145
H	2.791323	1.184451	-0.391472
H	2.867647	2.160337	1.050458
H	5.035984	1.029630	1.692239
H	4.992299	0.123489	0.184157
H	5.139391	1.872785	0.150748
H	-2.460915	2.846894	-1.398059
H	-2.238662	2.844872	1.210093

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	1.712335
S1	N3	1.694714
O2	C12	1.229107
N3	C9	1.453806
N3	C12	1.371324
C4	C5	1.526727
C4	C6	1.528422
C4	H15	1.093856
C4	H16	1.094360
C5	H18	1.094545
C5	H17	1.094065
C5	C7	1.522080
C6	C8	1.527825
C6	H19	1.093692
C6	H20	1.093738
C7	H22	1.093516
C7	H21	1.094126
C7	C9	1.521289
C8	H23	1.094691
C8	H24	1.094905
C8	C10	1.526436
C9	H26	1.089176
C9	H25	1.091263
C10	C11	1.521811
C10	H27	1.094104
C10	H28	1.093243
C11	H29	1.092092
C11	H31	1.090806
C11	H30	1.091189
C12	C13	1.453898
C13	C14	1.341936
C13	H32	1.079087
C14	H33	1.080019

Solvation input


CPCM Dielectric	-0.02607525Eh
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	-958.85414921	Eh
Nuclear Repulsion	1049.16271275	Eh
Electronic Energy	-2008.01686195	Eh
One Electron Energy	-3392.71368946	Eh
Two Electron Energy	1384.69682751	Eh
Potential Energy	-1914.37478275	Eh
Kinetic Energy	955.52063355	Eh
Virial Ratio	2.00348869
Dispersion correction	-0.015054875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.01625	-26.68456	0.33168
y	-5.02783	5.12737	0.09954
z	3.57672	-1.32050	2.25621
μ [Debye]			5.80200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85414921	Eh
Final Single Point Energy	-958.86920408
CPCM Dielectric	-0.02607525	Eh
Nuclear Repulsion	1049.16271275	Eh
Dispersion correction	-0.015054875	Eh

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