octhilinone_CONF57_gas

Title:	octhilinone_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380308
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_CONF57_gas
S	-2.654077	0.155051	1.093607
O	-1.487055	0.691216	-2.448066
N	-2.127014	-0.259638	-0.461171
C	1.843574	-1.999973	0.483956
C	0.655983	-1.407784	-0.265939
C	3.166937	-1.288043	0.219164
C	-0.627079	-2.193830	-0.035681
C	3.204037	0.165790	0.675656
C	-1.829114	-1.637059	-0.789250
C	4.567397	0.816511	0.476577
C	4.601464	2.269777	0.926751
C	-1.896510	0.808174	-1.313445
C	-2.231227	2.035260	-0.589930
C	-2.631377	1.820322	0.669477
H	1.949747	-3.054507	0.210459
H	1.634304	-1.989144	1.559438
H	0.875288	-1.371606	-1.338039
H	0.504318	-0.370902	0.044208
H	3.396963	-1.337938	-0.850471
H	3.968547	-1.837140	0.722933
H	-0.845835	-2.237486	1.036862
H	-0.491430	-3.231930	-0.353710
H	2.926388	0.221060	1.734593
H	2.451461	0.749595	0.136926
H	-2.714545	-2.251305	-0.606395
H	-1.645545	-1.650577	-1.863626
H	5.325766	0.245383	1.020771
H	4.845850	0.754234	-0.579748
H	3.877853	2.871522	0.374346
H	4.361015	2.361714	1.987335
H	5.584543	2.715277	0.773128
H	-2.145099	3.005109	-1.054138
H	-2.928763	2.555321	1.402114

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	1.693250
S1	C14	1.718583
O2	C12	1.211898
N3	C12	1.385542
N3	C9	1.446952
C4	C6	1.525860
C4	H15	1.094585
C4	H16	1.095706
C4	C5	1.524271
C5	H17	1.094898
C5	C7	1.522214
C5	H18	1.092848
C6	C8	1.524268
C6	H19	1.095226
C6	H20	1.094472
C7	H21	1.095495
C7	H22	1.094164
C7	C9	1.524057
C8	H23	1.096126
C8	C10	1.523752
C8	H24	1.094271
C9	H26	1.090029
C9	H25	1.093033
C10	H27	1.094284
C10	C11	1.521775
C10	H28	1.094183
C11	H31	1.090190
C11	H30	1.091378
C11	H29	1.091266
C12	C13	1.463301
C13	C14	1.338815
C13	H32	1.078663
C14	H33	1.079546

Total SCF energy

	Value	Units
Total Energy	-958.84639758	Eh
Nuclear Repulsion	1010.77752921	Eh
Electronic Energy	-1969.62392679	Eh
One Electron Energy	-3315.89768055	Eh
Two Electron Energy	1346.27375376	Eh
Potential Energy	-1914.38314416	Eh
Kinetic Energy	955.53674658	Eh
Virial Ratio	2.00346366
Dispersion correction	-0.012843137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.18779	-29.45832	-0.27053
y	-3.70865	3.55618	-0.15247
z	4.07403	-2.77295	1.30108
μ [Debye]			3.39997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84639758	Eh
Final Single Point Energy	-958.85924072
Nuclear Repulsion	1010.77752921	Eh
Dispersion correction	-0.012843137	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License