octhilinone_CONF175_gas

Title:	octhilinone_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380417
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_CONF175_gas
S	-3.260484	0.035511	0.965390
O	-2.015621	0.895115	-2.480880
N	-2.399752	-0.149806	-0.480316
C	2.247491	-1.741175	0.644412
C	0.940192	-1.966538	-0.109165
C	3.038308	-0.521755	0.185332
C	-0.084975	-0.854087	0.074679
C	4.389404	-0.399206	0.878690
C	-1.400219	-1.186109	-0.617109
C	5.183507	0.825896	0.444060
C	6.537049	0.929581	1.131890
C	-2.594357	0.850290	-1.417303
C	-3.587388	1.779753	-0.877638
C	-3.998382	1.462968	0.356490
H	2.873152	-2.631666	0.530758
H	2.038904	-1.657273	1.716418
H	0.502920	-2.914360	0.221615
H	1.153800	-2.089886	-1.176131
H	2.461574	0.390878	0.363929
H	3.189140	-0.574438	-0.898626
H	0.292172	0.087596	-0.330343
H	-0.260803	-0.688068	1.142933
H	4.980276	-1.301202	0.685032
H	4.239978	-0.367476	1.963650
H	-1.810498	-2.126204	-0.238044
H	-1.241719	-1.318413	-1.687853
H	5.325037	0.799968	-0.640549
H	4.598508	1.727612	0.648230
H	7.159605	0.060145	0.914209
H	7.085026	1.814673	0.808269
H	6.427198	0.989130	2.215973
H	-3.925917	2.634671	-1.440894
H	-4.716649	1.988163	0.967635

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	1.718396
S1	N3	1.692710
O2	C12	1.211669
N3	C9	1.446272
N3	C12	1.384199
C4	C6	1.524182
C4	H15	1.094232
C4	H16	1.095329
C4	C5	1.525679
C5	H18	1.095107
C5	C7	1.523914
C5	H17	1.094983
C6	H20	1.095669
C6	C8	1.523556
C6	H19	1.094266
C7	H22	1.095283
C7	C9	1.522720
C7	H21	1.092268
C8	H23	1.095550
C8	H24	1.095661
C8	C10	1.523279
C9	H26	1.090467
C9	H25	1.093525
C10	H28	1.094075
C10	H27	1.094111
C10	C11	1.521820
C11	H29	1.091274
C11	H30	1.090136
C11	H31	1.091260
C12	C13	1.463301
C13	C14	1.338783
C13	H32	1.078306
C14	H33	1.079461

Total SCF energy

	Value	Units
Total Energy	-958.84656483	Eh
Nuclear Repulsion	969.07624232	Eh
Electronic Energy	-1927.92280715	Eh
One Electron Energy	-3232.40255291	Eh
Two Electron Energy	1304.47974575	Eh
Potential Energy	-1914.38717149	Eh
Kinetic Energy	955.54060666	Eh
Virial Ratio	2.00345978
Dispersion correction	-0.011657411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.05515	-38.37231	-0.31716
y	-4.70194	4.47485	-0.22709
z	5.45242	-4.16391	1.28851
μ [Debye]			3.42192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84656483	Eh
Final Single Point Energy	-958.85822224
Nuclear Repulsion	969.07624232	Eh
Dispersion correction	-0.011657411	Eh

Report data

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