octhilinone_CONF471_gas

Title:	octhilinone_CONF471_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380331
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_CONF471_gas
S	-2.608630	0.282984	1.006357
O	-1.528287	0.044889	-2.595103
N	-2.027716	-0.440518	-0.409138
C	1.113511	0.175395	0.380238
C	0.954881	-1.230780	-0.192580
C	2.278343	0.954724	-0.226532
C	-0.239164	-2.015920	0.357623
C	3.657147	0.322398	-0.051852
C	-1.551735	-1.806541	-0.389472
C	4.069040	0.108557	1.399754
C	5.493975	-0.408774	1.535575
C	-1.944250	0.394272	-1.511339
C	-2.435619	1.712453	-1.108929
C	-2.801907	1.775395	0.177698
H	1.229771	0.108399	1.466816
H	0.202919	0.755727	0.220826
H	1.863311	-1.800169	0.022871
H	0.887712	-1.177309	-1.284014
H	2.293297	1.957286	0.211935
H	2.085535	1.097948	-1.293868
H	-0.371053	-1.798303	1.422896
H	-0.029100	-3.087450	0.302271
H	4.396394	0.966659	-0.538033
H	3.707375	-0.631277	-0.586948
H	-2.330925	-2.447729	0.031378
H	-1.436725	-2.092726	-1.435083
H	3.966395	1.050661	1.947613
H	3.384869	-0.594401	1.883461
H	6.212172	0.290805	1.104882
H	5.769149	-0.561403	2.579218
H	5.619102	-1.362411	1.020180
H	-2.479058	2.535298	-1.805009
H	-3.192776	2.629009	0.710737

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	1.717941
S1	N3	1.692496
O2	C12	1.212286
N3	C9	1.446708
N3	C12	1.385167
C4	C5	1.526634
C4	C6	1.527206
C4	H15	1.094832
C4	H16	1.091501
C5	H17	1.093558
C5	H18	1.094805
C5	C7	1.531310
C6	C8	1.526909
C6	H20	1.094027
C6	H19	1.094353
C7	H22	1.093329
C7	H21	1.095244
C7	C9	1.524740
C8	H23	1.094500
C8	C10	1.523989
C8	H24	1.094690
C9	H25	1.093332
C9	H26	1.090152
C10	C11	1.522011
C10	H28	1.093715
C10	H27	1.094644
C11	H30	1.090049
C11	H31	1.091198
C11	H29	1.091199
C12	C13	1.463208
C13	C14	1.339230
C13	H32	1.078651
C14	H33	1.079614

Total SCF energy

	Value	Units
Total Energy	-958.84248630	Eh
Nuclear Repulsion	1035.18088177	Eh
Electronic Energy	-1994.02336807	Eh
One Electron Energy	-3364.72104327	Eh
Two Electron Energy	1370.69767520	Eh
Potential Energy	-1914.37489771	Eh
Kinetic Energy	955.53241141	Eh
Virial Ratio	2.00346412
Dispersion correction	-0.014566917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.95803	-30.26674	-0.30871
y	-3.84722	4.03395	0.18672
z	5.91916	-4.62407	1.29508
μ [Debye]			3.41718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8424863	Eh
Final Single Point Energy	-958.85705322
Nuclear Repulsion	1035.18088177	Eh
Dispersion correction	-0.014566917	Eh

Report data

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