octhilinone_CONF5_gas

Title:	octhilinone_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380326
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_CONF5_gas
S	-2.659950	0.176454	-1.225896
O	-0.706968	0.606623	1.967980
N	-1.868998	-0.284290	0.198705
C	1.465125	-1.852172	0.516742
C	0.560937	-1.794483	-0.709832
C	2.817474	-1.174494	0.314802
C	-0.812338	-2.422093	-0.500314
C	2.731689	0.336564	0.125444
C	-1.690224	-1.687118	0.509802
C	4.097861	1.008860	0.078235
C	4.010184	2.513095	-0.133915
C	-1.325419	0.755359	0.934662
C	-1.637034	2.004835	0.241351
C	-2.323655	1.828117	-0.894419
H	1.625507	-2.901678	0.785257
H	0.973023	-1.387385	1.374809
H	1.054872	-2.307475	-1.540709
H	0.432130	-0.759974	-1.040025
H	3.335320	-1.623384	-0.540393
H	3.444662	-1.383317	1.187019
H	-0.706523	-3.454660	-0.153493
H	-1.334693	-2.483185	-1.460167
H	2.136308	0.768083	0.937134
H	2.192602	0.571387	-0.798080
H	-1.252008	-1.714328	1.506435
H	-2.668758	-2.169039	0.581412
H	4.636000	0.801996	1.008377
H	4.696830	0.560392	-0.720613
H	3.516516	2.751584	-1.077713
H	3.438420	2.990832	0.663340
H	4.997425	2.975671	-0.154188
H	-1.323153	2.959792	0.632345
H	-2.670157	2.585741	-1.580903

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	1.693333
S1	C14	1.717836
O2	C12	1.213404
N3	C12	1.384912
N3	C9	1.447988
C4	H16	1.092918
C4	C6	1.526065
C4	H15	1.095119
C4	C5	1.524916
C5	H18	1.093539
C5	C7	1.524361
C5	H17	1.094298
C6	H20	1.094410
C6	H19	1.095913
C6	C8	1.525291
C7	H21	1.094384
C7	H22	1.094488
C7	C9	1.526829
C8	H24	1.094830
C8	C10	1.523364
C8	H23	1.095230
C9	H25	1.089060
C9	H26	1.093117
C10	H27	1.094326
C10	C11	1.521650
C10	H28	1.094553
C11	H31	1.090428
C11	H29	1.091485
C11	H30	1.091221
C12	C13	1.462523
C13	H32	1.078583
C13	C14	1.338899
C14	H33	1.079499

Total SCF energy

	Value	Units
Total Energy	-958.84614383	Eh
Nuclear Repulsion	1044.60673601	Eh
Electronic Energy	-2003.45287984	Eh
One Electron Energy	-3383.73266779	Eh
Two Electron Energy	1380.27978795	Eh
Potential Energy	-1914.37818666	Eh
Kinetic Energy	955.53204283	Eh
Virial Ratio	2.00346833
Dispersion correction	-0.014550391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.04174	-25.69165	-0.64991
y	-3.21206	3.10365	-0.10842
z	-0.33120	-0.82930	-1.16050
μ [Debye]			3.39205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84614383	Eh
Final Single Point Energy	-958.86069422
Nuclear Repulsion	1044.60673601	Eh
Dispersion correction	-0.014550391	Eh

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