octhilinone_CONF11_gas

Title:	octhilinone_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380445
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_CONF11_gas
S	-0.902797	0.665039	-1.532476
O	-2.437296	0.228737	1.881066
N	-1.635511	-0.143455	-0.236554
C	1.767192	-2.405433	0.606453
C	0.267665	-2.288292	0.873416
C	2.370184	-1.232752	-0.166954
C	-0.594516	-2.383899	-0.387997
C	2.259578	0.110125	0.544103
C	-1.880384	-1.569441	-0.311865
C	2.869251	1.257363	-0.250527
C	2.750630	2.595561	0.464266
C	-1.921955	0.645346	0.866684
C	-1.488609	2.010365	0.563105
C	-0.944869	2.140406	-0.653541
H	1.968664	-3.334411	0.063596
H	2.288020	-2.500315	1.563810
H	0.068305	-1.351677	1.398007
H	-0.036301	-3.072367	1.570928
H	1.905341	-1.151411	-1.154984
H	3.425732	-1.448506	-0.359553
H	-0.864507	-3.425611	-0.579258
H	-0.028845	-2.068278	-1.270079
H	2.743747	0.045300	1.525103
H	1.210440	0.346444	0.744411
H	-2.449691	-1.821049	0.583161
H	-2.521123	-1.780256	-1.172237
H	3.921920	1.042818	-0.459060
H	2.374814	1.315600	-1.225577
H	3.270288	2.579104	1.423761
H	3.176361	3.408181	-0.125361
H	1.706433	2.841034	0.666753
H	-1.607611	2.811519	1.275595
H	-0.548591	3.035979	-1.107856

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	1.694092
S1	C14	1.717849
O2	C12	1.211656
N3	C12	1.386143
N3	C9	1.448817
C4	C5	1.527604
C4	H16	1.093982
C4	C6	1.528705
C4	H15	1.094662
C5	H18	1.092562
C5	H17	1.091874
C5	C7	1.530902
C6	C8	1.523534
C6	H20	1.094452
C6	H19	1.094942
C7	C9	1.524006
C7	H22	1.094381
C7	H21	1.092996
C8	H24	1.093920
C8	H23	1.095894
C8	C10	1.522923
C9	H25	1.090178
C9	H26	1.093265
C10	H27	1.094362
C10	H28	1.094798
C10	C11	1.521767
C11	H30	1.090531
C11	H29	1.091305
C11	H31	1.091607
C12	C13	1.463976
C13	H32	1.078727
C13	C14	1.338952
C14	H33	1.079578

Total SCF energy

	Value	Units
Total Energy	-958.84350902	Eh
Nuclear Repulsion	1081.66423462	Eh
Electronic Energy	-2040.50774364	Eh
One Electron Energy	-3457.50143988	Eh
Two Electron Energy	1416.99369623	Eh
Potential Energy	-1914.37456729	Eh
Kinetic Energy	955.53105826	Eh
Virial Ratio	2.00346661
Dispersion correction	-0.016910245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.17983	-18.50843	0.67140
y	-4.67778	4.80007	0.12229
z	2.65401	-3.81881	-1.16480
μ [Debye]			3.43142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84350902	Eh
Final Single Point Energy	-958.86041927
Nuclear Repulsion	1081.66423462	Eh
Dispersion correction	-0.016910245	Eh

Report data

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