octhilinone_CONF105_gas

Title:	octhilinone_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380447
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_CONF105_gas
S	-1.663270	0.600778	1.220286
O	-2.063356	0.329310	-2.515823
N	-1.824031	-0.155848	-0.285585
C	2.208960	-1.981250	-0.546360
C	0.807308	-1.484968	-0.890981
C	2.663918	-1.691354	0.885054
C	-0.293419	-2.093240	-0.032601
C	2.537292	-0.233643	1.321504
C	-1.685815	-1.592740	-0.398713
C	3.319679	0.753338	0.463685
C	3.182927	2.186688	0.956370
C	-1.965493	0.699855	-1.366677
C	-1.968261	2.070493	-0.851469
C	-1.813446	2.142473	0.476223
H	2.915163	-1.534864	-1.251374
H	2.265906	-3.060432	-0.719476
H	0.598901	-1.700396	-1.942598
H	0.776891	-0.395070	-0.805519
H	3.706642	-2.007486	0.987192
H	2.100928	-2.316828	1.584109
H	-0.103097	-1.901608	1.028344
H	-0.292591	-3.182236	-0.141609
H	2.878390	-0.149562	2.358306
H	1.482442	0.062128	1.337489
H	-2.444149	-2.078967	0.220659
H	-1.918447	-1.829264	-1.437210
H	4.375703	0.465927	0.449783
H	2.980594	0.700069	-0.574609
H	3.545267	2.291791	1.980453
H	3.747404	2.881615	0.334347
H	2.139350	2.506606	0.943279
H	-2.079213	2.919532	-1.507323
H	-1.781423	3.030205	1.089526

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	1.692919
S1	C14	1.718431
O2	C12	1.211370
N3	C12	1.386001
N3	C9	1.447950
C4	C5	1.526331
C4	C6	1.529697
C4	H16	1.094461
C4	H15	1.093173
C5	H17	1.093499
C5	H18	1.093667
C5	C7	1.522633
C6	H19	1.094370
C6	C8	1.526907
C6	H20	1.094008
C7	H22	1.094439
C7	H21	1.094783
C7	C9	1.524239
C8	H24	1.095648
C8	H23	1.094704
C8	C10	1.523849
C9	H26	1.090201
C9	H25	1.093210
C10	C11	1.521819
C10	H28	1.093559
C10	H27	1.094525
C11	H29	1.091367
C11	H31	1.091591
C11	H30	1.090170
C12	C13	1.464273
C13	C14	1.338624
C13	H32	1.078574
C14	H33	1.079460

Total SCF energy

	Value	Units
Total Energy	-958.84434100	Eh
Nuclear Repulsion	1055.81152117	Eh
Electronic Energy	-2014.65586217	Eh
One Electron Energy	-3405.84101331	Eh
Two Electron Energy	1391.18515113	Eh
Potential Energy	-1914.37801766	Eh
Kinetic Energy	955.53367666	Eh
Virial Ratio	2.00346473
Dispersion correction	-0.015138519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.59624	-23.29102	0.30521
y	-5.17668	5.29464	0.11795
z	3.69753	-2.39314	1.30438
μ [Debye]			3.41820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.844341	Eh
Final Single Point Energy	-958.85947952
Nuclear Repulsion	1055.81152117	Eh
Dispersion correction	-0.015138519	Eh

Report data

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