octhilinone_CONF334_gas

Title:	octhilinone_CONF334_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380369
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_CONF334_gas
S	-1.923219	0.465623	1.206688
O	-2.147702	0.327285	-2.551754
N	-1.930255	-0.230586	-0.337060
C	2.296809	-1.589781	-0.494008
C	0.865306	-1.209245	-0.863537
C	2.673152	-1.348974	0.968010
C	-0.193615	-1.985529	-0.092622
C	2.439796	0.076668	1.468132
C	-1.617973	-1.633593	-0.505385
C	3.145360	1.168408	0.666496
C	4.662051	1.033565	0.643266
C	-2.138576	0.652049	-1.384536
C	-2.336147	1.984292	-0.810895
C	-2.240139	2.011011	0.523993
H	2.981260	-1.035566	-1.142497
H	2.461800	-2.646005	-0.728894
H	0.716478	-1.371617	-1.934784
H	0.720306	-0.136695	-0.707377
H	3.723973	-1.619635	1.103556
H	2.117697	-2.037732	1.611210
H	-0.075303	-1.828170	0.984229
H	-0.058006	-3.059584	-0.252458
H	2.767869	0.135340	2.510976
H	1.365944	0.289486	1.486160
H	-2.339289	-2.234990	0.054063
H	-1.773948	-1.844979	-1.563231
H	2.764582	1.185991	-0.358950
H	2.878757	2.138777	1.093597
H	5.072248	1.014053	1.654765
H	4.984377	0.119590	0.142437
H	5.124957	1.868770	0.117400
H	-2.531396	2.842971	-1.433727
H	-2.344507	2.864639	1.176439

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	1.718934
S1	N3	1.693492
O2	C12	1.211591
N3	C9	1.447163
N3	C12	1.385514
C4	C5	1.526617
C4	C6	1.528764
C4	H15	1.093693
C4	H16	1.094533
C5	H18	1.093515
C5	H17	1.093657
C5	C7	1.522577
C6	C8	1.528735
C6	H19	1.093551
C6	H20	1.093903
C7	H22	1.094318
C7	H21	1.094700
C7	C9	1.524148
C8	H23	1.094805
C8	C10	1.527199
C8	H24	1.094886
C9	H26	1.089977
C9	H25	1.093141
C10	H28	1.093210
C10	C11	1.522851
C10	H27	1.094002
C11	H31	1.090130
C11	H29	1.091683
C11	H30	1.090905
C12	C13	1.463889
C13	C14	1.338603
C13	H32	1.078597
C14	H33	1.079472

Total SCF energy

	Value	Units
Total Energy	-958.84345309	Eh
Nuclear Repulsion	1047.06109120	Eh
Electronic Energy	-2005.90454429	Eh
One Electron Energy	-3388.36285283	Eh
Two Electron Energy	1382.45830854	Eh
Potential Energy	-1914.37403955	Eh
Kinetic Energy	955.53058645	Eh
Virial Ratio	2.00346704
Dispersion correction	-0.014979053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.09908	-26.89146	0.20762
y	-5.15388	5.28134	0.12747
z	3.63533	-2.29481	1.34052
μ [Debye]			3.46314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84345309	Eh
Final Single Point Energy	-958.85843215
Nuclear Repulsion	1047.0610912	Eh
Dispersion correction	-0.014979053	Eh

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