octhilinone_CONF161_gas

Title:	octhilinone_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380420
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_CONF161_gas
S	-2.292820	0.028755	1.160415
O	-0.589044	0.780095	-2.107129
N	-1.623295	-0.275944	-0.362755
C	0.994515	-1.642764	0.972798
C	0.337692	-2.742687	0.137475
C	1.988241	-0.774798	0.212112
C	-0.378369	-2.316556	-1.143707
C	2.659403	0.263186	1.104755
C	-1.707215	-1.588902	-0.980136
C	3.518814	1.270554	0.344464
C	2.708730	2.264103	-0.479599
C	-1.071422	0.821067	-0.993098
C	-1.187056	1.965346	-0.090579
C	-1.810172	1.673129	1.059335
H	1.510358	-2.124458	1.810162
H	0.237722	-1.002898	1.432556
H	-0.358124	-3.304472	0.770013
H	1.114581	-3.458404	-0.148165
H	1.485554	-0.273730	-0.616903
H	2.757216	-1.408234	-0.245049
H	-0.606895	-3.218377	-1.719550
H	0.277803	-1.723888	-1.781237
H	3.273416	-0.251625	1.850195
H	1.893030	0.805324	1.670726
H	-2.392466	-2.193763	-0.382137
H	-2.171814	-1.465792	-1.960523
H	4.135965	1.823563	1.057707
H	4.218691	0.735132	-0.304506
H	2.091531	1.777978	-1.235590
H	2.041879	2.843590	0.162328
H	3.358811	2.970199	-0.997104
H	-0.806884	2.938564	-0.358662
H	-2.025626	2.339944	1.880529

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	1.691494
S1	C14	1.716721
O2	C12	1.214674
N3	C12	1.380337
N3	C9	1.453293
C4	C5	1.529383
C4	H15	1.095126
C4	C6	1.522990
C4	H16	1.092493
C5	H18	1.094257
C5	H17	1.095384
C5	C7	1.528319
C6	H20	1.096157
C6	H19	1.091343
C6	C8	1.524690
C7	C9	1.523833
C7	H22	1.090074
C7	H21	1.094121
C8	H23	1.094405
C8	C10	1.526899
C8	H24	1.096159
C9	H25	1.092258
C9	H26	1.091864
C10	H28	1.094380
C10	H27	1.093348
C10	C11	1.523960
C11	H30	1.092047
C11	H31	1.090407
C11	H29	1.090309
C12	C13	1.461946
C13	C14	1.340137
C13	H32	1.078681
C14	H33	1.079547

Total SCF energy

	Value	Units
Total Energy	-958.84172023	Eh
Nuclear Repulsion	1080.63951659	Eh
Electronic Energy	-2039.48123682	Eh
One Electron Energy	-3455.74254094	Eh
Two Electron Energy	1416.26130412	Eh
Potential Energy	-1914.37075636	Eh
Kinetic Energy	955.52903613	Eh
Virial Ratio	2.00346686
Dispersion correction	-0.016928238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.91131	-20.48869	-0.57738
y	-3.55590	3.29445	-0.26144
z	0.67739	0.48237	1.15976
μ [Debye]			3.35936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84172023	Eh
Final Single Point Energy	-958.85864847
Nuclear Repulsion	1080.63951659	Eh
Dispersion correction	-0.016928238	Eh

Report data

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