octhilinone_CONF38_gas

Title:	octhilinone_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380356
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_CONF38_gas
S	-1.368559	0.698837	-1.595797
O	-1.971666	-0.189059	2.015270
N	-1.612606	-0.299780	-0.248663
C	1.145608	-1.625146	0.955084
C	0.588126	-2.772337	0.117765
C	1.830736	-0.523587	0.156635
C	-0.458096	-2.416563	-0.938376
C	2.295579	0.631888	1.036194
C	-1.726821	-1.734533	-0.424020
C	2.840484	1.826859	0.260355
C	4.103862	1.528049	-0.535629
C	-1.757537	0.364418	0.957321
C	-1.595156	1.795990	0.703127
C	-1.391744	2.089202	-0.587191
H	1.867175	-2.047000	1.662371
H	0.355202	-1.200085	1.577395
H	0.155207	-3.515880	0.793925
H	1.413907	-3.279837	-0.390953
H	1.152866	-0.125545	-0.604778
H	2.677590	-0.949870	-0.391560
H	-0.768275	-3.344736	-1.425748
H	-0.010860	-1.813582	-1.734800
H	3.054950	0.276798	1.742014
H	1.450928	0.965671	1.647218
H	-2.016515	-2.132772	0.549093
H	-2.557152	-1.934811	-1.106566
H	2.061853	2.199489	-0.413516
H	3.044416	2.641093	0.961098
H	3.929573	0.788775	-1.318288
H	4.489189	2.426006	-1.019810
H	4.893840	1.140300	0.110941
H	-1.647580	2.519941	1.501173
H	-1.248251	3.063865	-1.028620

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	1.694569
S1	C14	1.717830
O2	C12	1.213031
N3	C12	1.384399
N3	C9	1.449935
C4	C5	1.525758
C4	H15	1.094931
C4	C6	1.523271
C4	H16	1.092103
C5	H18	1.094653
C5	H17	1.094289
C5	C7	1.528591
C6	H20	1.095170
C6	H19	1.094392
C6	C8	1.524738
C7	C9	1.529507
C7	H22	1.094485
C7	H21	1.093274
C8	H23	1.095863
C8	C10	1.525386
C8	H24	1.094622
C9	H25	1.090626
C9	H26	1.093357
C10	H28	1.093438
C10	C11	1.522827
C10	H27	1.095090
C11	H29	1.090623
C11	H31	1.092002
C11	H30	1.090520
C12	C13	1.463004
C13	H32	1.078764
C13	C14	1.338757
C14	H33	1.079545

Total SCF energy

	Value	Units
Total Energy	-958.84236435	Eh
Nuclear Repulsion	1076.46437611	Eh
Electronic Energy	-2035.30674046	Eh
One Electron Energy	-3447.25047271	Eh
Two Electron Energy	1411.94373226	Eh
Potential Energy	-1914.36672522	Eh
Kinetic Energy	955.52436088	Eh
Virial Ratio	2.00347244
Dispersion correction	-0.016447840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.33590	-21.09366	0.24224
y	-4.14528	4.49023	0.34495
z	1.18743	-2.43202	-1.24459
μ [Debye]			3.34000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84236435	Eh
Final Single Point Energy	-958.85881219
Nuclear Repulsion	1076.46437611	Eh
Dispersion correction	-0.016447840	Eh

Report data

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