octhilinone_CONF578_gas

Title:	octhilinone_CONF578_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380307
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_CONF578_gas
S	-2.514555	1.829815	0.000028
O	-3.213161	-1.761288	-0.890633
N	-2.253895	0.310094	-0.697892
C	2.555145	-1.065798	-0.080283
C	1.425555	-0.662337	-1.024049
C	3.042103	0.058095	0.827301
C	0.118758	-0.312729	-0.322632
C	4.159172	-0.355613	1.783468
C	-0.989061	-0.009380	-1.322426
C	5.435029	-0.872312	1.121538
C	6.080180	0.121425	0.165426
C	-3.262629	-0.616377	-0.495597
C	-4.333020	0.046804	0.250260
C	-4.052485	1.316867	0.569417
H	3.388970	-1.434206	-0.684154
H	2.229955	-1.914772	0.531248
H	1.240566	-1.484740	-1.721867
H	1.751977	0.184950	-1.637491
H	2.209690	0.436855	1.426591
H	3.369539	0.902431	0.211478
H	0.255770	0.548181	0.337653
H	-0.197119	-1.146424	0.310557
H	3.777559	-1.124148	2.462986
H	4.413000	0.501931	2.414589
H	-1.173675	-0.875812	-1.958321
H	-0.700352	0.814184	-1.981481
H	6.150102	-1.129272	1.907374
H	5.233130	-1.808456	0.594194
H	7.028758	-0.256990	-0.215912
H	5.446381	0.328941	-0.697652
H	6.281503	1.073656	0.659860
H	-5.244037	-0.468728	0.510666
H	-4.672628	2.011366	1.115350

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	1.692509
S1	C14	1.718298
O2	C12	1.212156
N3	C9	1.446344
N3	C12	1.384491
C4	H15	1.093457
C4	H16	1.095662
C4	C6	1.524458
C4	C5	1.526253
C5	H18	1.095791
C5	H17	1.094311
C5	C7	1.523788
C6	H19	1.093398
C6	H20	1.095151
C6	C8	1.527499
C7	C9	1.522784
C7	H22	1.093505
C7	H21	1.093579
C8	C10	1.527397
C8	H23	1.094541
C8	H24	1.094589
C9	H26	1.093601
C9	H25	1.090481
C10	H27	1.093113
C10	H28	1.093261
C10	C11	1.522460
C11	H29	1.090145
C11	H31	1.091668
C11	H30	1.090719
C12	C13	1.463506
C13	C14	1.339261
C13	H32	1.078673
C14	H33	1.079328

Total SCF energy

	Value	Units
Total Energy	-958.84426547	Eh
Nuclear Repulsion	978.14962680	Eh
Electronic Energy	-1936.99389228	Eh
One Electron Energy	-3250.49396721	Eh
Two Electron Energy	1313.50007493	Eh
Potential Energy	-1914.37775587	Eh
Kinetic Energy	955.53349040	Eh
Virial Ratio	2.00346484
Dispersion correction	-0.012384605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.29876	-37.92776	0.37100
y	-4.76160	6.00329	1.24169
z	3.57447	-3.10780	0.46667
μ [Debye]			3.50106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84426547	Eh
Final Single Point Energy	-958.85665008
Nuclear Repulsion	978.1496268	Eh
Dispersion correction	-0.012384605	Eh

Report data

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