octhilinone_CONF4_gas

Title:	octhilinone_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380351
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_CONF4_gas
S	-2.729679	0.136775	0.906479
O	-0.426706	0.689706	-2.024263
N	-1.801296	-0.264718	-0.451562
C	1.515037	-1.867437	-0.402083
C	0.444928	-1.882549	0.684419
C	2.803954	-1.165311	0.017639
C	-0.889524	-2.471228	0.240705
C	2.647370	0.338841	0.216809
C	-1.617694	-1.652112	-0.823159
C	3.966791	1.045597	0.498946
C	3.801413	2.544726	0.700620
C	-1.149370	0.797620	-1.055509
C	-1.496141	2.012623	-0.319163
C	-2.308434	1.791917	0.722067
H	1.137582	-1.377268	-1.302800
H	1.740910	-2.900362	-0.686463
H	0.276775	-0.872425	1.067816
H	0.812670	-2.460462	1.537558
H	3.562445	-1.339546	-0.751848
H	3.196741	-1.620839	0.933859
H	-1.539408	-2.592733	1.112962
H	-0.744030	-3.478034	-0.162651
H	1.954926	0.540389	1.040962
H	2.181893	0.771639	-0.674914
H	-2.590291	-2.099991	-1.043240
H	-1.061532	-1.634697	-1.759432
H	4.435133	0.605553	1.384990
H	4.659186	0.861741	-0.328310
H	3.147706	2.759354	1.547938
H	4.757053	3.034471	0.890031
H	3.358722	3.013787	-0.179671
H	-1.112259	2.977448	-0.610824
H	-2.705681	2.518321	1.414800

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	1.693330
S1	C14	1.717833
O2	C12	1.213414
N3	C12	1.385035
N3	C9	1.447983
C4	C6	1.526583
C4	H16	1.094909
C4	H15	1.092716
C4	C5	1.525073
C5	H18	1.094104
C5	C7	1.524529
C5	H17	1.093444
C6	C8	1.525339
C6	H20	1.096014
C6	H19	1.094430
C7	H21	1.094507
C7	H22	1.094314
C7	C9	1.527413
C8	H23	1.095139
C8	C10	1.523147
C8	H24	1.095058
C9	H26	1.089140
C9	H25	1.093150
C10	H27	1.094558
C10	C11	1.521647
C10	H28	1.094334
C11	H30	1.090401
C11	H29	1.091488
C11	H31	1.091286
C12	C13	1.462425
C13	C14	1.338914
C13	H32	1.078573
C14	H33	1.079512

Total SCF energy

	Value	Units
Total Energy	-958.84588943	Eh
Nuclear Repulsion	1049.44151363	Eh
Electronic Energy	-2008.28740305	Eh
One Electron Energy	-3393.39676788	Eh
Two Electron Energy	1385.10936483	Eh
Potential Energy	-1914.37708628	Eh
Kinetic Energy	955.53119685	Eh
Virial Ratio	2.00346895
Dispersion correction	-0.014814066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.05649	-24.82487	-0.76838
y	-3.27719	3.11556	-0.16163
z	3.19428	-2.11763	1.07665
μ [Debye]			3.38709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84588943	Eh
Final Single Point Energy	-958.8607035
Nuclear Repulsion	1049.44151363	Eh
Dispersion correction	-0.014814066	Eh

Report data

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