octhilinone_CONF86_gas

Title:	octhilinone_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380285
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_CONF86_gas
S	-2.132165	0.174784	1.202114
O	-0.974202	0.589675	-2.357956
N	-1.631735	-0.296715	-0.346759
C	1.479046	-1.316336	-0.440879
C	0.712272	-2.636535	-0.446501
C	1.617654	-0.669502	0.933100
C	-0.735850	-2.607877	0.041880
C	2.182108	0.747807	0.890863
C	-1.686114	-1.693621	-0.730560
C	3.598397	0.854494	0.338327
C	4.134201	2.278546	0.380537
C	-1.314780	0.743034	-1.204106
C	-1.462423	1.996184	-0.463625
C	-1.885380	1.825285	0.795060
H	1.019637	-0.615618	-1.141406
H	2.473717	-1.516283	-0.848186
H	1.254226	-3.367287	0.161912
H	0.720417	-3.034483	-1.465705
H	2.249651	-1.298686	1.569843
H	0.643637	-0.627862	1.426790
H	-0.781469	-2.374414	1.109838
H	-1.133803	-3.622531	-0.043449
H	2.166247	1.165044	1.902912
H	1.512612	1.379339	0.296408
H	-2.714498	-2.046050	-0.610917
H	-1.465464	-1.718739	-1.798499
H	4.259948	0.195417	0.909590
H	3.625783	0.492468	-0.692450
H	5.147281	2.339428	-0.017406
H	3.508703	2.950806	-0.208972
H	4.157131	2.663698	1.401418
H	-1.248725	2.949608	-0.920387
H	-2.070202	2.586200	1.537853

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	1.694624
S1	C14	1.717775
O2	C12	1.212799
N3	C12	1.384407
N3	C9	1.449692
C4	H16	1.093274
C4	H15	1.092154
C4	C6	1.524934
C4	C5	1.526728
C5	H18	1.094169
C5	C7	1.528527
C5	H17	1.094477
C6	C8	1.526158
C6	H19	1.095780
C6	H20	1.092782
C7	H22	1.093238
C7	H21	1.094130
C7	C9	1.528244
C8	C10	1.523992
C8	H23	1.094797
C8	H24	1.095643
C9	H26	1.090785
C9	H25	1.093661
C10	C11	1.522101
C10	H27	1.094703
C10	H28	1.092847
C11	H31	1.091360
C11	H30	1.091193
C11	H29	1.090136
C12	C13	1.463043
C13	C14	1.338801
C13	H32	1.078571
C14	H33	1.079302

Total SCF energy

	Value	Units
Total Energy	-958.84223922	Eh
Nuclear Repulsion	1067.35416662	Eh
Electronic Energy	-2026.19640584	Eh
One Electron Energy	-3429.08060395	Eh
Two Electron Energy	1402.88419811	Eh
Potential Energy	-1914.37321760	Eh
Kinetic Energy	955.53097838	Eh
Virial Ratio	2.00346536
Dispersion correction	-0.015911601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.21720	-22.61183	-0.39462
y	-3.41568	3.27553	-0.14015
z	2.36568	-1.09877	1.26692
μ [Debye]			3.39161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84223922	Eh
Final Single Point Energy	-958.85815082
Nuclear Repulsion	1067.35416662	Eh
Dispersion correction	-0.015911601	Eh

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