octhilinone_CONF413_gas

Title:	octhilinone_CONF413_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380345
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_CONF413_gas
S	-2.921961	0.594283	1.072834
O	-2.416549	-0.278941	-2.551840
N	-2.185021	0.591351	-0.450032
C	1.845251	-0.955476	0.750876
C	0.599726	-0.074051	0.713564
C	3.148387	-0.230320	0.434722
C	0.296244	0.503379	-0.662957
C	4.367767	-1.133824	0.580520
C	-0.973295	1.342441	-0.719285
C	5.688073	-0.481244	0.180899
C	6.078848	0.710265	1.044748
C	-2.818540	-0.172777	-1.412717
C	-4.003436	-0.773246	-0.799479
C	-4.159213	-0.444502	0.489744
H	1.715716	-1.790729	0.054419
H	1.924491	-1.405382	1.745377
H	0.711045	0.742414	1.436677
H	-0.252287	-0.667671	1.055722
H	3.242737	0.637804	1.095204
H	3.121823	0.165738	-0.585618
H	0.221301	-0.298168	-1.402144
H	1.118004	1.145973	-0.991439
H	4.217500	-2.029755	-0.030097
H	4.436313	-1.485241	1.616077
H	-1.083634	1.781148	-1.711816
H	-0.918506	2.171205	-0.009283
H	6.480504	-1.232703	0.230885
H	5.635937	-0.171389	-0.867461
H	5.370598	1.533913	0.951220
H	6.124383	0.434409	2.100021
H	7.059451	1.095569	0.764519
H	-4.668001	-1.412914	-1.358469
H	-4.946200	-0.757175	1.159084

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	1.691807
S1	C14	1.717516
O2	C12	1.212629
N3	C9	1.450832
N3	C12	1.382751
C4	C6	1.524457
C4	H16	1.094407
C4	H15	1.095207
C4	C5	1.526314
C5	H17	1.096312
C5	C7	1.523265
C5	H18	1.093336
C6	H20	1.094834
C6	H19	1.094887
C6	C8	1.524619
C7	H22	1.093671
C7	C9	1.522802
C7	H21	1.092928
C8	H24	1.095706
C8	C10	1.526029
C8	H23	1.094589
C9	H25	1.090760
C9	H26	1.092682
C10	H27	1.093223
C10	H28	1.094435
C10	C11	1.522706
C11	H29	1.090303
C11	H30	1.091683
C11	H31	1.090215
C12	C13	1.463080
C13	C14	1.339565
C13	H32	1.078560
C14	H33	1.079411

Total SCF energy

	Value	Units
Total Energy	-958.84477826	Eh
Nuclear Repulsion	986.72114814	Eh
Electronic Energy	-1945.56592640	Eh
One Electron Energy	-3267.71665342	Eh
Two Electron Energy	1322.15072702	Eh
Potential Energy	-1914.37851372	Eh
Kinetic Energy	955.53373546	Eh
Virial Ratio	2.00346512
Dispersion correction	-0.012621125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.28651	-37.39771	-0.11120
y	-1.53133	1.72322	0.19189
z	4.87575	-3.53810	1.33765
μ [Debye]			3.44645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84477826	Eh
Final Single Point Energy	-958.85739939
Nuclear Repulsion	986.72114814	Eh
Dispersion correction	-0.012621125	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License