octhilinone_CONF389_gas

Title:	octhilinone_CONF389_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380353
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_CONF389_gas
S	-2.944780	0.344776	1.173296
O	-2.785557	0.228933	-2.586678
N	-2.438966	-0.169444	-0.357933
C	2.567290	-0.768388	-0.416632
C	1.176811	-1.392149	-0.503706
C	2.913427	-0.206296	0.958430
C	0.032808	-0.399031	-0.338125
C	4.312057	0.397861	1.053890
C	-1.321333	-1.076142	-0.501485
C	5.449400	-0.603159	0.882183
C	6.818525	0.026139	1.097142
C	-3.063310	0.449283	-1.427554
C	-4.068465	1.365401	-0.887201
C	-4.092363	1.400917	0.451434
H	2.656196	0.024843	-1.166891
H	3.300369	-1.529183	-0.696212
H	1.088519	-2.183269	0.249362
H	1.073694	-1.888186	-1.473629
H	2.811315	-0.999148	1.708291
H	2.186634	0.562642	1.234029
H	0.121916	0.397048	-1.082271
H	0.080934	0.082093	0.642768
H	4.418034	0.883552	2.029030
H	4.416030	1.196509	0.311209
H	-1.433678	-1.892714	0.217156
H	-1.408839	-1.514773	-1.496001
H	5.311011	-1.429633	1.586488
H	5.412669	-1.048333	-0.115288
H	6.995552	0.838691	0.390510
H	6.909924	0.441862	2.101995
H	7.619825	-0.701594	0.967807
H	-4.705961	1.949399	-1.532284
H	-4.735714	1.993519	1.084059

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	1.718565
S1	N3	1.692611
O2	C12	1.212134
N3	C9	1.446310
N3	C12	1.384456
C4	C5	1.526464
C4	H15	1.095449
C4	C6	1.525304
C4	H16	1.092876
C5	C7	1.523956
C5	H18	1.094274
C5	H17	1.095800
C6	H19	1.096053
C6	C8	1.526527
C6	H20	1.093366
C7	H22	1.093594
C7	C9	1.522782
C7	H21	1.093360
C8	H24	1.095547
C8	H23	1.094543
C8	C10	1.524819
C9	H26	1.090466
C9	H25	1.093552
C10	H28	1.092922
C10	H27	1.094649
C10	C11	1.522080
C11	H30	1.091288
C11	H29	1.091287
C11	H31	1.090140
C12	C13	1.463417
C13	C14	1.339319
C13	H32	1.078697
C14	H33	1.079487

Total SCF energy

	Value	Units
Total Energy	-958.84535112	Eh
Nuclear Repulsion	969.28505024	Eh
Electronic Energy	-1928.13040135	Eh
One Electron Energy	-3232.76924337	Eh
Two Electron Energy	1304.63884202	Eh
Potential Energy	-1914.37825733	Eh
Kinetic Energy	955.53290622	Eh
Virial Ratio	2.00346659
Dispersion correction	-0.011894349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.70105	-39.62469	0.07636
y	-4.34369	4.46520	0.12151
z	4.52563	-3.15446	1.37117
μ [Debye]			3.50427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84535112	Eh
Final Single Point Energy	-958.85724547
Nuclear Repulsion	969.28505024	Eh
Dispersion correction	-0.011894349	Eh

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