octhilinone_CONF204_gas

Title:	octhilinone_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380401
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_CONF204_gas
S	-2.981050	-1.298530	-0.212368
O	-2.532562	2.427072	-0.482350
N	-2.377807	0.238308	0.158252
C	1.986087	-0.592671	-0.413102
C	0.555573	-0.717368	0.104221
C	3.036395	-0.354982	0.665626
C	0.022073	0.553316	0.752484
C	4.455188	-0.336223	0.110858
C	-1.421153	0.450267	1.227728
C	5.520697	-0.099025	1.173191
C	6.931795	-0.091943	0.603227
C	-2.867539	1.269961	-0.621256
C	-3.816289	0.698312	-1.576747
C	-3.957173	-0.628458	-1.457112
H	2.033043	0.215996	-1.150081
H	2.240913	-1.507414	-0.957062
H	0.500082	-1.545851	0.820078
H	-0.089190	-0.996619	-0.733371
H	2.955122	-1.136032	1.430123
H	2.843665	0.591904	1.179436
H	0.104766	1.394645	0.059833
H	0.626479	0.815200	1.625541
H	4.532813	0.439633	-0.658602
H	4.657615	-1.284363	-0.399396
H	-1.710044	1.370657	1.736880
H	-1.530842	-0.361270	1.951142
H	5.324899	0.852014	1.677623
H	5.441216	-0.870442	1.945140
H	7.170740	-1.044094	0.126641
H	7.050100	0.688748	-0.150000
H	7.677956	0.083752	1.378349
H	-4.337595	1.312872	-2.293629
H	-4.590159	-1.280059	-2.040164

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	C14	1.717906
S1	N3	1.692079
O2	C12	1.212605
N3	C9	1.450480
N3	C12	1.382671
C4	H16	1.094342
C4	C6	1.524237
C4	H15	1.095119
C4	C5	1.526284
C5	H17	1.096319
C5	H18	1.093280
C5	C7	1.522992
C6	H19	1.095947
C6	C8	1.523513
C6	H20	1.094412
C7	H22	1.093672
C7	C9	1.522950
C7	H21	1.092903
C8	C10	1.523195
C8	H24	1.095584
C8	H23	1.095467
C9	H25	1.090785
C9	H26	1.092681
C10	C11	1.521876
C10	H27	1.094195
C10	H28	1.094215
C11	H31	1.090156
C11	H30	1.091249
C11	H29	1.091247
C12	C13	1.462830
C13	H32	1.078593
C13	C14	1.339582
C14	H33	1.079447

Total SCF energy

	Value	Units
Total Energy	-958.84592587	Eh
Nuclear Repulsion	979.80593167	Eh
Electronic Energy	-1938.65185754	Eh
One Electron Energy	-3253.88589269	Eh
Two Electron Energy	1315.23403515	Eh
Potential Energy	-1914.38222255	Eh
Kinetic Energy	955.53629668	Eh
Virial Ratio	2.00346364
Dispersion correction	-0.012318009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.63458	-38.72395	-0.08937
y	-2.05241	0.68282	-1.36960
z	5.19536	-5.17448	0.02088
μ [Debye]			3.48904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84592587	Eh
Final Single Point Energy	-958.85824387
Nuclear Repulsion	979.80593167	Eh
Dispersion correction	-0.012318009	Eh

Report data

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