octhilinone_CONF13_gas

Title:	octhilinone_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380433
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_CONF13_gas
S	-1.217246	0.777301	-1.573770
O	-1.920624	-0.125646	2.014772
N	-1.533138	-0.224440	-0.244567
C	1.130986	-1.764304	0.961895
C	0.455168	-2.860987	0.143916
C	1.905955	-0.741091	0.141184
C	-0.535177	-2.421389	-0.933355
C	2.616492	0.285349	1.015518
C	-1.756379	-1.642421	-0.445550
C	3.431893	1.315868	0.239718
C	2.593708	2.229519	-0.645651
C	-1.663287	0.430718	0.968366
C	-1.430681	1.856204	0.734982
C	-1.193456	2.155065	-0.548139
H	1.820571	-2.250048	1.659940
H	0.396559	-1.257932	1.591987
H	-0.061225	-3.538414	0.830874
H	1.226704	-3.464801	-0.344240
H	1.228703	-0.227907	-0.545480
H	2.642183	-1.255074	-0.488362
H	-0.910024	-3.322473	-1.426328
H	-0.023473	-1.858274	-1.720243
H	3.277340	-0.238846	1.712940
H	1.876107	0.802740	1.635534
H	-2.105953	-2.028786	0.512695
H	-2.579626	-1.765189	-1.154867
H	3.992223	1.928958	0.950701
H	4.182563	0.802843	-0.369564
H	1.828905	2.743923	-0.060201
H	3.211210	2.989777	-1.125103
H	2.082809	1.678932	-1.436329
H	-1.462818	2.572019	1.541226
H	-0.993067	3.126048	-0.974920

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	1.694123
S1	C14	1.717766
O2	C12	1.212736
N3	C12	1.384694
N3	C9	1.449448
C4	C5	1.525953
C4	H15	1.094871
C4	C6	1.523518
C4	H16	1.092159
C5	H18	1.094603
C5	H17	1.094294
C5	C7	1.527921
C6	H20	1.096603
C6	H19	1.092491
C6	C8	1.524107
C7	C9	1.528424
C7	H22	1.094592
C7	H21	1.093382
C8	H24	1.095574
C8	H23	1.094485
C8	C10	1.526012
C9	H25	1.090740
C9	H26	1.093590
C10	H28	1.094497
C10	H27	1.093319
C10	C11	1.523545
C11	H30	1.090493
C11	H31	1.090567
C11	H29	1.091919
C12	C13	1.463073
C13	H32	1.078635
C13	C14	1.338653
C14	H33	1.079401

Total SCF energy

	Value	Units
Total Energy	-958.84256979	Eh
Nuclear Repulsion	1083.83323562	Eh
Electronic Energy	-2042.67580542	Eh
One Electron Energy	-3461.97970675	Eh
Two Electron Energy	1419.30390133	Eh
Potential Energy	-1914.37289312	Eh
Kinetic Energy	955.53032333	Eh
Virial Ratio	2.00346640
Dispersion correction	-0.017005939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.80845	-18.50516	0.30329
y	-4.41167	4.73970	0.32803
z	0.91874	-2.14835	-1.22961
μ [Debye]			3.32532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84256979	Eh
Final Single Point Energy	-958.85957573
Nuclear Repulsion	1083.83323562	Eh
Dispersion correction	-0.017005939	Eh

Report data

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