octhilinone_CONF498_gas

Title:	octhilinone_CONF498_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380327
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_CONF498_gas
S	-2.082205	1.722687	0.551165
O	-3.199135	-1.337107	-1.336865
N	-2.090607	0.103909	0.055283
C	2.574877	-1.552486	-0.874268
C	1.323105	-1.609273	-0.003239
C	3.303661	-0.208661	-0.878802
C	0.233512	-0.629339	-0.419674
C	3.711933	0.315043	0.496150
C	-1.019077	-0.792083	0.430966
C	4.637941	-0.612881	1.273661
C	5.089762	-0.014942	2.598426
C	-3.085075	-0.234458	-0.846556
C	-3.913722	0.952181	-1.062152
C	-3.484217	2.030618	-0.394250
H	2.301843	-1.804557	-1.903295
H	3.261191	-2.340070	-0.551901
H	1.589735	-1.439115	1.045415
H	0.919507	-2.625615	-0.043645
H	2.684354	0.544299	-1.374427
H	4.198516	-0.305886	-1.501179
H	-0.029407	-0.790098	-1.468789
H	0.593288	0.400985	-0.340757
H	2.821676	0.524389	1.099268
H	4.207769	1.282008	0.365819
H	-0.788744	-0.643225	1.489436
H	-1.415054	-1.803339	0.331980
H	4.139261	-1.567498	1.463581
H	5.512582	-0.848275	0.659220
H	5.628551	0.921912	2.447841
H	4.237785	0.198964	3.246055
H	5.751437	-0.691408	3.139729
H	-4.775090	0.929905	-1.711021
H	-3.917693	3.019241	-0.389664

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	1.693048
S1	C14	1.718799
O2	C12	1.212125
N3	C12	1.384476
N3	C9	1.446415
C4	C6	1.528729
C4	H16	1.093268
C4	H15	1.094068
C4	C5	1.526057
C5	H17	1.095318
C5	C7	1.523451
C5	H18	1.094292
C6	C8	1.526907
C6	H19	1.093679
C6	H20	1.094336
C7	H21	1.093441
C7	C9	1.522844
C7	H22	1.094182
C8	H23	1.095507
C8	H24	1.094468
C8	C10	1.524158
C9	H25	1.093422
C9	H26	1.090520
C10	H28	1.094507
C10	H27	1.093638
C10	C11	1.522063
C11	H29	1.091176
C11	H30	1.091350
C11	H31	1.090151
C12	C13	1.463301
C13	C14	1.339251
C13	H32	1.078648
C14	H33	1.079490

Total SCF energy

	Value	Units
Total Energy	-958.84458693	Eh
Nuclear Repulsion	994.09102015	Eh
Electronic Energy	-1952.93560708	Eh
One Electron Energy	-3282.34205866	Eh
Two Electron Energy	1329.40645158	Eh
Potential Energy	-1914.37440433	Eh
Kinetic Energy	955.52981740	Eh
Virial Ratio	2.00346904
Dispersion correction	-0.012837291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.42564	-33.88277	0.54287
y	-6.66282	7.78549	1.12268
z	5.01628	-4.45913	0.55714
μ [Debye]			3.47169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84458693	Eh
Final Single Point Energy	-958.85742422
Nuclear Repulsion	994.09102015	Eh
Dispersion correction	-0.012837291	Eh

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