octhilinone_CONF528_gas

Title:	octhilinone_CONF528_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380319
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_CONF528_gas
S	-2.644144	0.029549	1.062287
O	-1.342137	0.959927	-2.342867
N	-1.950622	-0.192775	-0.464585
C	1.934174	-2.042799	0.886368
C	0.451450	-1.722743	0.710861
C	2.898804	-1.071905	0.207049
C	-0.002637	-1.713802	-0.742492
C	2.727825	0.379596	0.641561
C	-1.498522	-1.493687	-0.920192
C	3.777708	1.327915	0.067271
C	5.186320	1.090747	0.595615
C	-1.827632	0.951241	-1.231373
C	-2.377059	2.067237	-0.461768
C	-2.831591	1.707380	0.746126
H	2.127937	-3.053134	0.512472
H	2.159115	-2.070724	1.956888
H	0.226272	-0.760694	1.178668
H	-0.132018	-2.465486	1.265744
H	2.796149	-1.134588	-0.881042
H	3.916777	-1.406465	0.423987
H	0.248093	-2.671745	-1.209895
H	0.527081	-0.948346	-1.313635
H	2.748250	0.438220	1.736162
H	1.738757	0.736203	0.339730
H	-2.067569	-2.259739	-0.387766
H	-1.765724	-1.573892	-1.974628
H	3.775294	1.251444	-1.024261
H	3.483218	2.355824	0.293971
H	5.216514	1.172053	1.683820
H	5.565795	0.103553	0.330576
H	5.887050	1.822555	0.193047
H	-2.400530	3.070447	-0.857184
H	-3.278271	2.339764	1.498321

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	1.691667
S1	C14	1.717618
O2	C12	1.212930
N3	C12	1.382701
N3	C9	1.450636
C4	H15	1.094586
C4	H16	1.094254
C4	C6	1.527946
C4	C5	1.526993
C5	H17	1.093200
C5	H18	1.095444
C5	C7	1.522665
C6	H20	1.093280
C6	H19	1.094719
C6	C8	1.524759
C7	H22	1.092121
C7	H21	1.094982
C7	C9	1.522399
C8	H23	1.096360
C8	H24	1.093858
C8	C10	1.526883
C9	H25	1.092761
C9	H26	1.090718
C10	H28	1.093030
C10	H27	1.094210
C10	C11	1.523018
C11	H29	1.091656
C11	H31	1.090241
C11	H30	1.090321
C12	C13	1.462740
C13	C14	1.339815
C13	H32	1.078580
C14	H33	1.079458

Total SCF energy

	Value	Units
Total Energy	-958.84363857	Eh
Nuclear Repulsion	1026.47393704	Eh
Electronic Energy	-1985.31757561	Eh
One Electron Energy	-3347.30227716	Eh
Two Electron Energy	1361.98470155	Eh
Potential Energy	-1914.37716386	Eh
Kinetic Energy	955.53352529	Eh
Virial Ratio	2.00346415
Dispersion correction	-0.013798361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.01501	-29.39935	-0.38433
y	-4.91823	4.65592	-0.26231
z	3.47637	-2.21005	1.26632
μ [Debye]			3.42915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84363857	Eh
Final Single Point Energy	-958.85743693
Nuclear Repulsion	1026.47393704	Eh
Dispersion correction	-0.013798361	Eh

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