octhilinone_CONF81_water

Title:	octhilinone_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379963
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_CONF81_water
S	-3.199935	-0.576001	0.374834
O	-0.835652	2.011294	-1.007870
N	-1.803631	0.379596	0.284438
C	1.462354	-0.886196	-0.758517
C	0.335905	-1.721715	-0.154754
C	2.700593	-0.770849	0.122078
C	-0.172596	-1.254021	1.204398
C	3.838649	-0.025221	-0.564762
C	-0.720135	0.166110	1.229503
C	5.116642	0.070204	0.263324
C	4.960116	0.856822	1.557330
C	-1.771357	1.247125	-0.776919
C	-3.003216	1.104429	-1.534692
C	-3.831032	0.178410	-1.026525
H	1.100302	0.116329	-1.005743
H	1.745072	-1.339390	-1.713658
H	0.677302	-2.755343	-0.048801
H	-0.498092	-1.758196	-0.862328
H	3.041732	-1.772893	0.407388
H	2.442731	-0.262052	1.055465
H	0.623498	-1.299828	1.950974
H	-0.937610	-1.950787	1.560284
H	3.502263	0.984210	-0.826916
H	4.067662	-0.522402	-1.512686
H	0.053571	0.889569	0.976253
H	-1.065439	0.416286	2.234264
H	5.477344	-0.937916	0.490174
H	5.895381	0.538681	-0.344449
H	4.590974	1.866317	1.363566
H	4.262604	0.379845	2.247224
H	5.913500	0.951614	2.078975
H	-3.208964	1.695075	-2.414173
H	-4.802176	-0.116808	-1.395580

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	1.712082
S1	N3	1.694403
O2	C12	1.229974
N3	C12	1.371177
N3	C9	1.453509
C4	C6	1.523807
C4	H16	1.094353
C4	H15	1.094193
C4	C5	1.526928
C5	H17	1.093693
C5	C7	1.524666
C5	H18	1.094323
C6	H19	1.096298
C6	H20	1.093882
C6	C8	1.524100
C7	C9	1.522236
C7	H21	1.092355
C7	H22	1.094250
C8	C10	1.525811
C8	H24	1.094621
C8	H23	1.095824
C9	H26	1.091498
C9	H25	1.089105
C10	H28	1.093295
C10	C11	1.522406
C10	H27	1.094474
C11	H29	1.092195
C11	H31	1.090890
C11	H30	1.090864
C12	C13	1.453292
C13	C14	1.342022
C13	H32	1.079204
C14	H33	1.080035

Solvation input


CPCM Dielectric	-0.02517446Eh
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	-958.85474640	Eh
Nuclear Repulsion	1023.50944382	Eh
Electronic Energy	-1982.36419021	Eh
One Electron Energy	-3341.75298201	Eh
Two Electron Energy	1359.38879180	Eh
Potential Energy	-1914.37358419	Eh
Kinetic Energy	955.51883779	Eh
Virial Ratio	2.00349120
Dispersion correction	-0.013937439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.00174	-32.35030	-1.34856
y	-4.66811	2.97885	-1.68925
z	4.04816	-3.32500	0.72316
μ [Debye]			5.79348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8547464	Eh
Final Single Point Energy	-958.86868383
CPCM Dielectric	-0.02517446	Eh
Nuclear Repulsion	1023.50944382	Eh
Dispersion correction	-0.013937439	Eh

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