octhilinone_CONF459_gas

Title:	octhilinone_CONF459_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380337
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_CONF459_gas
S	-2.822822	-0.228149	0.958669
O	-0.982917	0.943227	-2.112992
N	-2.008377	-0.351455	-0.519796
C	0.974636	-0.621934	0.875555
C	0.809673	-1.565670	-0.314660
C	2.176108	0.309663	0.753909
C	-0.507885	-2.346357	-0.324236
C	3.519894	-0.406843	0.667943
C	-1.652553	-1.649756	-1.052167
C	4.723271	0.528461	0.749545
C	4.808696	1.525222	-0.398771
C	-1.602302	0.851210	-1.074709
C	-2.051563	1.924901	-0.188046
C	-2.691157	1.483884	0.902808
H	1.060434	-1.216250	1.792213
H	0.079571	-0.009939	1.003166
H	1.636686	-2.279603	-0.310890
H	0.905634	-1.001571	-1.247528
H	2.189084	0.981628	1.618596
H	2.033363	0.948385	-0.122964
H	-0.806272	-2.595354	0.699605
H	-0.365977	-3.304806	-0.830810
H	3.579734	-0.980788	-0.262327
H	3.584377	-1.139704	1.479497
H	-2.542365	-2.284757	-1.055777
H	-1.381491	-1.477665	-2.094067
H	4.696313	1.068782	1.701032
H	5.636912	-0.071565	0.770833
H	5.712577	2.130891	-0.329723
H	4.827976	1.014396	-1.363237
H	3.960392	2.209873	-0.409702
H	-1.861818	2.961750	-0.416631
H	-3.114738	2.072682	1.702177

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	1.717997
S1	N3	1.692449
O2	C12	1.212492
N3	C9	1.447624
N3	C12	1.385362
C4	H15	1.095826
C4	C6	1.525190
C4	C5	1.527895
C4	H16	1.091771
C5	H18	1.094376
C5	C7	1.531510
C5	H17	1.092550
C6	C8	1.525297
C6	H19	1.095166
C6	H20	1.094188
C7	H21	1.095119
C7	H22	1.093334
C7	C9	1.524927
C8	C10	1.526292
C8	H23	1.094713
C8	H24	1.095383
C9	H26	1.090250
C9	H25	1.093163
C10	H27	1.094532
C10	C11	1.522977
C10	H28	1.093263
C11	H29	1.090231
C11	H30	1.091563
C11	H31	1.090177
C12	C13	1.463154
C13	C14	1.339231
C13	H32	1.078569
C14	H33	1.079396

Total SCF energy

	Value	Units
Total Energy	-958.84216400	Eh
Nuclear Repulsion	1038.22168832	Eh
Electronic Energy	-1997.06385232	Eh
One Electron Energy	-3370.89233601	Eh
Two Electron Energy	1373.82848369	Eh
Potential Energy	-1914.37461063	Eh
Kinetic Energy	955.53244662	Eh
Virial Ratio	2.00346374
Dispersion correction	-0.014582962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.21869	-28.78424	-0.56555
y	-2.79201	2.42667	-0.36534
z	2.18785	-1.03177	1.15608
μ [Debye]			3.40054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.842164	Eh
Final Single Point Energy	-958.85674696
Nuclear Repulsion	1038.22168832	Eh
Dispersion correction	-0.014582962	Eh

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