octhilinone_CONF449_water

Title:	octhilinone_CONF449_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380022
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_CONF449_water
S	-3.365321	-0.707440	0.578144
O	-2.024366	1.624140	-2.054454
N	-2.225462	-0.007101	-0.460252
C	2.195816	0.510003	-0.135210
C	1.317288	-0.008627	0.999509
C	3.689679	0.310730	0.104258
C	-0.156598	0.356930	0.858735
C	4.119035	-1.151534	0.161611
C	-0.815742	-0.331442	-0.327187
C	5.629765	-1.350077	0.242921
C	6.257530	-0.795121	1.513361
C	-2.720119	0.977475	-1.273614
C	-4.149808	1.097707	-1.045215
C	-4.602044	0.267282	-0.092577
H	1.998678	1.578452	-0.269665
H	1.921279	0.030292	-1.080394
H	1.685029	0.401116	1.944803
H	1.408584	-1.095562	1.086416
H	3.970527	0.823730	1.029591
H	4.244545	0.808618	-0.697825
H	-0.265198	1.440309	0.754486
H	-0.683872	0.075830	1.774511
H	3.741567	-1.663429	-0.729876
H	3.650029	-1.648869	1.016831
H	-0.713185	-1.415686	-0.248350
H	-0.346113	-0.042919	-1.266124
H	5.849035	-2.419090	0.176090
H	6.103195	-0.889788	-0.630125
H	5.795696	-1.228637	2.403005
H	7.324420	-1.018332	1.556464
H	6.153051	0.288196	1.584660
H	-4.765078	1.795736	-1.591291
H	-5.615336	0.160618	0.265393

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	1.693523
S1	C14	1.711559
O2	C12	1.229617
N3	C9	1.452658
N3	C12	1.369538
C4	C6	1.526002
C4	H15	1.094772
C4	H16	1.094927
C4	C5	1.525902
C5	H17	1.093939
C5	H18	1.094219
C5	C7	1.525054
C6	H19	1.094662
C6	H20	1.095037
C6	C8	1.525074
C7	H21	1.093788
C7	H22	1.093472
C7	C9	1.521426
C8	C10	1.525889
C8	H23	1.095111
C8	H24	1.094856
C9	H25	1.091933
C9	H26	1.088761
C10	C11	1.521868
C10	H27	1.093314
C10	H28	1.094628
C11	H31	1.090676
C11	H29	1.092105
C11	H30	1.090842
C12	C13	1.452802
C13	C14	1.342253
C13	H32	1.078889
C14	H33	1.079945

Solvation input


CPCM Dielectric	-0.02627534Eh
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	-958.85510233	Eh
Nuclear Repulsion	976.23987349	Eh
Electronic Energy	-1935.09497582	Eh
One Electron Energy	-3246.92909638	Eh
Two Electron Energy	1311.83412056	Eh
Potential Energy	-1914.38202300	Eh
Kinetic Energy	955.52692067	Eh
Virial Ratio	2.00348309
Dispersion correction	-0.012290632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.97976	-39.75433	-0.77457
y	-3.53869	2.20221	-1.33648
z	6.72121	-5.05238	1.66883
μ [Debye]			5.78007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85510233	Eh
Final Single Point Energy	-958.86739297
CPCM Dielectric	-0.02627534	Eh
Nuclear Repulsion	976.23987349	Eh
Dispersion correction	-0.012290632	Eh

Report data

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