octhilinone_CONF320_gas

Title:	octhilinone_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380373
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_CONF320_gas
S	-2.278083	0.560385	1.117644
O	-1.750981	0.211873	-2.596527
N	-2.013443	-0.224056	-0.359390
C	2.081318	-1.729222	0.388756
C	0.786359	-1.325646	-0.305153
C	3.336252	-1.127852	-0.239141
C	-0.430050	-2.027163	0.281904
C	3.361393	0.398780	-0.308920
C	-1.741210	-1.644775	-0.394162
C	3.163519	1.112984	1.025908
C	4.211788	0.763791	2.073675
C	-1.962656	0.603668	-1.469588
C	-2.201980	1.973820	-1.014052
C	-2.375283	2.074036	0.309628
H	2.174695	-2.819786	0.374043
H	2.023189	-1.453647	1.447421
H	0.852752	-1.543303	-1.376101
H	0.650514	-0.243566	-0.227444
H	3.449166	-1.521559	-1.253782
H	4.210560	-1.484813	0.312423
H	-0.490513	-1.824852	1.356940
H	-0.316414	-3.111540	0.189910
H	2.600741	0.745871	-1.013617
H	4.320039	0.708611	-0.736635
H	-2.577486	-2.184275	0.058393
H	-1.718768	-1.913611	-1.450365
H	3.182419	2.191114	0.846248
H	2.165489	0.900545	1.420956
H	5.220011	0.955670	1.701591
H	4.078377	1.355611	2.979567
H	4.165676	-0.286558	2.364662
H	-2.223384	2.802080	-1.704579
H	-2.563723	2.967878	0.884664

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	1.693225
S1	C14	1.718568
O2	C12	1.211735
N3	C12	1.385729
N3	C9	1.446984
C4	H15	1.094653
C4	H16	1.095487
C4	C6	1.526683
C4	C5	1.523582
C5	H17	1.094857
C5	H18	1.093339
C5	C7	1.521977
C6	H19	1.094190
C6	C8	1.528433
C6	H20	1.093645
C7	H22	1.094189
C7	H21	1.095577
C7	C9	1.523951
C8	H24	1.094503
C8	C10	1.526764
C8	H23	1.093463
C9	H25	1.093263
C9	H26	1.090111
C10	H28	1.094192
C10	H27	1.093160
C10	C11	1.522701
C11	H29	1.091686
C11	H30	1.090270
C11	H31	1.090886
C12	C13	1.463593
C13	C14	1.338733
C13	H32	1.078564
C14	H33	1.079412

Total SCF energy

	Value	Units
Total Energy	-958.84438956	Eh
Nuclear Repulsion	1033.04717134	Eh
Electronic Energy	-1991.89156089	Eh
One Electron Energy	-3360.39214256	Eh
Two Electron Energy	1368.50058167	Eh
Potential Energy	-1914.37808478	Eh
Kinetic Energy	955.53369522	Eh
Virial Ratio	2.00346476
Dispersion correction	-0.014068470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.50792	-27.56084	-0.05292
y	-5.52440	5.72577	0.20137
z	5.74743	-4.43428	1.31315
μ [Debye]			3.37945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84438956	Eh
Final Single Point Energy	-958.85845803
Nuclear Repulsion	1033.04717134	Eh
Dispersion correction	-0.014068470	Eh

Report data

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