octhilinone_CONF262_gas

Title:	octhilinone_CONF262_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380387
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_CONF262_gas
S	-3.195272	-0.078766	-0.650722
O	-0.346609	1.647320	1.100671
N	-1.774622	0.069777	0.256272
C	1.875466	-2.309974	0.899266
C	0.974686	-2.539081	-0.318024
C	2.604282	-0.967895	0.918361
C	0.010413	-1.397406	-0.627306
C	3.559968	-0.760881	-0.252061
C	-0.934253	-1.078650	0.523712
C	4.198351	0.626208	-0.278776
C	3.221059	1.737502	-0.642307
C	-1.376019	1.366546	0.521047
C	-2.394727	2.267315	-0.016076
C	-3.384378	1.628973	-0.654812
H	2.606544	-3.122948	0.943198
H	1.285017	-2.401435	1.815847
H	0.411093	-3.465857	-0.170787
H	1.591220	-2.710962	-1.203671
H	3.174338	-0.896002	1.849738
H	1.877161	-0.152727	0.962292
H	-0.576798	-1.651460	-1.514609
H	0.568280	-0.492603	-0.881291
H	3.040299	-0.921474	-1.202962
H	4.342693	-1.524922	-0.207351
H	-0.380501	-0.842975	1.432215
H	-1.570963	-1.936194	0.756223
H	4.652405	0.836762	0.694476
H	5.020260	0.626175	-0.999619
H	2.396728	1.820417	0.066355
H	3.719743	2.706721	-0.673144
H	2.786306	1.563814	-1.629035
H	-2.320294	3.337485	0.095804
H	-4.245588	2.064112	-1.138749

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	1.718182
S1	N3	1.692025
O2	C12	1.214283
N3	C12	1.382245
N3	C9	1.447974
C4	H16	1.094128
C4	H15	1.094227
C4	C6	1.527322
C4	C5	1.531564
C5	H17	1.094637
C5	C7	1.526073
C5	H18	1.092716
C6	H20	1.093222
C6	H19	1.094347
C6	C8	1.525149
C7	H22	1.092883
C7	H21	1.093923
C7	C9	1.522774
C8	H24	1.094722
C8	H23	1.095472
C8	C10	1.527175
C9	H25	1.089753
C9	H26	1.093089
C10	C11	1.523886
C10	H27	1.094403
C10	H28	1.093229
C11	H29	1.090229
C11	H30	1.090423
C11	H31	1.092158
C12	C13	1.462071
C13	H32	1.078574
C13	C14	1.339729
C14	H33	1.079455

Total SCF energy

	Value	Units
Total Energy	-958.84394719	Eh
Nuclear Repulsion	1036.41283239	Eh
Electronic Energy	-1995.25677959	Eh
One Electron Energy	-3367.35498106	Eh
Two Electron Energy	1372.09820147	Eh
Potential Energy	-1914.36974802	Eh
Kinetic Energy	955.52580083	Eh
Virial Ratio	2.00347259
Dispersion correction	-0.014713663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.02581	-28.04003	-1.01422
y	-6.73108	6.19588	-0.53521
z	-0.92320	0.24305	-0.68015
μ [Debye]			3.38898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84394719	Eh
Final Single Point Energy	-958.85866086
Nuclear Repulsion	1036.41283239	Eh
Dispersion correction	-0.014713663	Eh

Report data

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