octhilinone_CONF94_gas

Title:	octhilinone_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380281
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_CONF94_gas
S	-3.224814	-0.501519	0.537732
O	-0.829424	1.564899	-1.509531
N	-1.940452	-0.182764	-0.518726
C	1.672319	-0.494025	0.141870
C	0.536545	-1.166192	0.904990
C	2.615453	0.270939	1.062258
C	-0.376335	-2.029794	0.042315
C	3.694399	1.061634	0.326155
C	-1.137232	-1.268922	-1.038765
C	4.632934	0.230576	-0.546319
C	5.397606	-0.840994	0.218719
C	-1.712432	1.156981	-0.784504
C	-2.708235	1.934516	-0.047438
C	-3.546045	1.180712	0.675237
H	1.271944	0.197879	-0.603875
H	2.228121	-1.257822	-0.412801
H	-0.057010	-0.407032	1.424316
H	0.958948	-1.798304	1.691972
H	3.073632	-0.420774	1.776604
H	2.028544	0.969936	1.666156
H	-1.086565	-2.561715	0.683373
H	0.210849	-2.806593	-0.456710
H	4.290777	1.611874	1.061085
H	3.210679	1.819565	-0.297223
H	-1.776242	-1.954598	-1.601817
H	-0.454142	-0.814040	-1.754933
H	4.072777	-0.231683	-1.363699
H	5.345952	0.905630	-1.026768
H	6.117291	-1.348559	-0.424057
H	5.951000	-0.410055	1.055288
H	4.733903	-1.605106	0.626030
H	-2.734626	3.011464	-0.101165
H	-4.360339	1.513139	1.301019

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	1.718138
S1	N3	1.693309
O2	C12	1.213163
N3	C12	1.384755
N3	C9	1.447530
C4	H15	1.093237
C4	H16	1.095428
C4	C6	1.523741
C4	C5	1.524514
C5	H18	1.094226
C5	H17	1.094683
C5	C7	1.524259
C6	C8	1.526817
C6	H20	1.094418
C6	H19	1.094845
C7	H21	1.094679
C7	H22	1.094179
C7	C9	1.525328
C8	H23	1.094784
C8	C10	1.527323
C8	H24	1.094095
C9	H26	1.089232
C9	H25	1.093395
C10	H28	1.093126
C10	C11	1.522586
C10	H27	1.093421
C11	H31	1.090995
C11	H30	1.091696
C11	H29	1.090289
C12	C13	1.462686
C13	H32	1.078610
C13	C14	1.338807
C14	H33	1.079438

Total SCF energy

	Value	Units
Total Energy	-958.84516925	Eh
Nuclear Repulsion	1024.27244467	Eh
Electronic Energy	-1983.11761392	Eh
One Electron Energy	-3343.02101445	Eh
Two Electron Energy	1359.90340053	Eh
Potential Energy	-1914.37884463	Eh
Kinetic Energy	955.53367538	Eh
Virial Ratio	2.00346560
Dispersion correction	-0.013959772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.18945	-32.05235	-0.86290
y	-5.30431	4.67014	-0.63417
z	2.95510	-2.16699	0.78811
μ [Debye]			3.37961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84516925	Eh
Final Single Point Energy	-958.85912902
Nuclear Repulsion	1024.27244467	Eh
Dispersion correction	-0.013959772	Eh

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