octhilinone_CONF269_gas

Title:	octhilinone_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380386
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_CONF269_gas
S	-2.141240	0.132318	-1.220244
O	-0.421992	1.044683	2.004755
N	-1.357756	-0.118844	0.262100
C	1.720557	-2.378083	-0.049305
C	0.433985	-2.334628	-0.878004
C	2.136289	-1.096890	0.674163
C	-0.878274	-2.530577	-0.121334
C	2.348555	0.100204	-0.244678
C	-1.301109	-1.439669	0.854973
C	2.899814	1.318058	0.486325
C	3.040761	2.531512	-0.420830
C	-0.939944	1.032698	0.907332
C	-1.237404	2.169581	0.037108
C	-1.871437	1.823874	-1.090492
H	2.538095	-2.656650	-0.721363
H	1.650158	-3.195384	0.676496
H	0.484519	-3.140767	-1.614667
H	0.392382	-1.415676	-1.467953
H	3.073168	-1.303316	1.202011
H	1.420914	-0.825415	1.452156
H	-0.831730	-3.462304	0.450465
H	-1.679655	-2.686408	-0.852080
H	1.405030	0.377554	-0.725604
H	3.029635	-0.176603	-1.058357
H	-0.607372	-1.362581	1.689646
H	-2.276737	-1.695816	1.280035
H	2.242069	1.560924	1.324460
H	3.872320	1.069921	0.922519
H	2.074194	2.824375	-0.835108
H	3.441911	3.391185	0.116593
H	3.707968	2.327912	-1.260315
H	-0.973627	3.177713	0.315895
H	-2.205470	2.472927	-1.885734

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	1.695368
S1	C14	1.717845
O2	C12	1.213571
N3	C12	1.384536
N3	C9	1.448891
C4	C6	1.528952
C4	H15	1.094363
C4	H16	1.095319
C4	C5	1.530979
C5	H17	1.093200
C5	H18	1.092814
C5	C7	1.527406
C6	H19	1.094978
C6	H20	1.091207
C6	C8	1.523929
C7	H21	1.094183
C7	H22	1.095666
C7	C9	1.523826
C8	H23	1.094738
C8	H24	1.096616
C8	C10	1.523621
C9	H25	1.088068
C9	H26	1.094595
C10	H28	1.094351
C10	H27	1.092741
C10	C11	1.521600
C11	H30	1.090313
C11	H31	1.091491
C11	H29	1.091626
C12	C13	1.462284
C13	H32	1.078717
C13	C14	1.339027
C14	H33	1.079471

Total SCF energy

	Value	Units
Total Energy	-958.84169410	Eh
Nuclear Repulsion	1082.77858122	Eh
Electronic Energy	-2041.62027533	Eh
One Electron Energy	-3459.98619825	Eh
Two Electron Energy	1418.36592292	Eh
Potential Energy	-1914.36844156	Eh
Kinetic Energy	955.52674746	Eh
Virial Ratio	2.00346923
Dispersion correction	-0.016832345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.28909	-19.91327	-0.62418
y	-4.82322	4.48243	-0.34079
z	-0.65363	-0.50144	-1.15506
μ [Debye]			3.44777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8416941	Eh
Final Single Point Energy	-958.85852645
Nuclear Repulsion	1082.77858122	Eh
Dispersion correction	-0.016832345	Eh

Report data

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