octhilinone_CONF36_gas

Title:	octhilinone_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380361
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_CONF36_gas
S	-1.457467	0.939174	0.987388
O	-2.554590	-0.209209	-2.429496
N	-1.888722	-0.152093	-0.234648
C	2.046548	-2.121168	-0.734483
C	0.593523	-1.711553	-0.963375
C	2.723814	-1.463800	0.467851
C	-0.326972	-2.028179	0.207226
C	2.679171	0.059214	0.454056
C	-1.765761	-1.578045	-0.017212
C	3.442459	0.693308	1.609848
C	3.366267	2.213104	1.599476
C	-2.244322	0.423607	-1.444152
C	-2.166217	1.876819	-1.285561
C	-1.764439	2.261013	-0.067987
H	2.617276	-1.880789	-1.636341
H	2.105360	-3.208517	-0.624550
H	0.217213	-2.213511	-1.859017
H	0.548626	-0.642810	-1.187728
H	3.767340	-1.791669	0.499125
H	2.277420	-1.828761	1.398374
H	0.055459	-1.576423	1.128274
H	-0.339624	-3.107081	0.390751
H	1.640866	0.404606	0.490666
H	3.084232	0.427655	-0.495144
H	-2.395306	-1.870697	0.827196
H	-2.182686	-2.048403	-0.907893
H	3.045070	0.313957	2.556319
H	4.489220	0.376611	1.575453
H	3.911650	2.650772	2.435914
H	3.787517	2.624005	0.680646
H	2.331732	2.554734	1.665020
H	-2.409053	2.546344	-2.095547
H	-1.627129	3.268193	0.295087

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	1.694171
S1	C14	1.719101
O2	C12	1.211456
N3	C12	1.385923
N3	C9	1.447666
C4	C5	1.526911
C4	C6	1.528538
C4	H15	1.094011
C4	H16	1.094473
C5	C7	1.522455
C5	H17	1.093502
C5	H18	1.092960
C6	H20	1.094686
C6	H19	1.094268
C6	C8	1.523731
C7	H22	1.094473
C7	H21	1.094836
C7	C9	1.524174
C8	H24	1.095812
C8	H23	1.094858
C8	C10	1.523332
C9	H26	1.090126
C9	H25	1.093159
C10	H28	1.094161
C10	C11	1.521740
C10	H27	1.094364
C11	H31	1.091453
C11	H29	1.090241
C11	H30	1.091119
C12	C13	1.463925
C13	H32	1.078569
C13	C14	1.338476
C14	H33	1.079393

Total SCF energy

	Value	Units
Total Energy	-958.84513677	Eh
Nuclear Repulsion	1044.68449056	Eh
Electronic Energy	-2003.52962733	Eh
One Electron Energy	-3383.56576240	Eh
Two Electron Energy	1380.03613506	Eh
Potential Energy	-1914.38108748	Eh
Kinetic Energy	955.53595071	Eh
Virial Ratio	2.00346317
Dispersion correction	-0.014487584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.20057	-23.65385	0.54672
y	-4.97984	5.40121	0.42137
z	5.37262	-4.21093	1.16169
μ [Debye]			3.43470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84513677	Eh
Final Single Point Energy	-958.85962436
Nuclear Repulsion	1044.68449056	Eh
Dispersion correction	-0.014487584	Eh

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