octhilinone_CONF593_water

Title:	octhilinone_CONF593_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379986
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_CONF593_water
S	-2.275915	0.719417	-1.655365
O	-2.714419	-0.256234	1.951677
N	-2.221138	-0.267122	-0.280952
C	2.251961	-1.054506	-0.392809
C	0.786407	-0.904989	-0.795074
C	2.609303	-0.354426	0.913511
C	-0.177816	-1.639784	0.127905
C	4.058949	-0.556727	1.349651
C	-1.629674	-1.595921	-0.323069
C	5.116305	-0.072648	0.360093
C	5.019834	1.410257	0.032230
C	-2.700553	0.314723	0.862044
C	-3.168215	1.653120	0.545444
C	-2.995607	1.978686	-0.746189
H	2.872163	-0.655941	-1.200449
H	2.501736	-2.119015	-0.318488
H	0.657350	-1.286045	-1.813099
H	0.538668	0.160314	-0.835758
H	1.962305	-0.716387	1.717267
H	2.390527	0.714338	0.818414
H	-0.110831	-1.258585	1.149290
H	0.105711	-2.695366	0.176163
H	4.222824	-1.620450	1.549019
H	4.211390	-0.045153	2.305290
H	-2.241207	-2.241135	0.307503
H	-1.728347	-1.979263	-1.340007
H	6.103442	-0.282042	0.780807
H	5.060986	-0.654214	-0.564371
H	5.835230	1.723171	-0.621439
H	4.086867	1.658256	-0.476643
H	5.072041	2.020886	0.936203
H	-3.605078	2.302650	1.288468
H	-3.254754	2.905602	-1.236507

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	1.711817
S1	N3	1.692711
O2	C12	1.230237
N3	C9	1.455098
N3	C12	1.369241
C4	C5	1.527096
C4	C6	1.524558
C4	H15	1.093520
C4	H16	1.095943
C5	C7	1.523660
C5	H17	1.094639
C5	H18	1.094486
C6	C8	1.527291
C6	H19	1.093456
C6	H20	1.095063
C7	H21	1.092258
C7	H22	1.094061
C7	C9	1.520919
C8	H23	1.094582
C8	C10	1.526944
C8	H24	1.094620
C9	H26	1.091261
C9	H25	1.089906
C10	H27	1.093291
C10	C11	1.521778
C10	H28	1.093578
C11	H29	1.090903
C11	H30	1.091276
C11	H31	1.092136
C12	C13	1.452670
C13	C14	1.343169
C13	H32	1.079270
C14	H33	1.080158

Solvation input


CPCM Dielectric	-0.02633901Eh
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	-958.85437665	Eh
Nuclear Repulsion	1005.93866316	Eh
Electronic Energy	-1964.79303980	Eh
One Electron Energy	-3306.37952327	Eh
Two Electron Energy	1341.58648347	Eh
Potential Energy	-1914.37014121	Eh
Kinetic Energy	955.51576456	Eh
Virial Ratio	2.00349404
Dispersion correction	-0.013229914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.75046	-32.35701	0.39346
y	-3.94708	4.56111	0.61404
z	2.52753	-4.68444	-2.15691
μ [Debye]			5.78733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85437665	Eh
Final Single Point Energy	-958.86760656
CPCM Dielectric	-0.02633901	Eh
Nuclear Repulsion	1005.93866316	Eh
Dispersion correction	-0.013229914	Eh

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