octhilinone_CONF42_gas

Title:	octhilinone_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380344
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_CONF42_gas
S	-3.050623	-0.013583	0.969685
O	-1.402174	0.581843	-2.366056
N	-2.127563	-0.366080	-0.405398
C	1.530267	-0.741631	-0.585790
C	0.659114	-0.879893	0.658485
C	2.666594	0.266064	-0.431569
C	-0.441802	-1.928270	0.540843
C	3.760814	-0.151331	0.544317
C	-1.481568	-1.654014	-0.541147
C	4.905765	0.851634	0.616361
C	6.018885	0.418637	1.559216
C	-2.029149	0.659431	-1.330623
C	-2.799999	1.794330	-0.823002
C	-3.375183	1.561000	0.363335
H	0.914490	-0.434710	-1.433923
H	1.948816	-1.720488	-0.847877
H	0.218075	0.091721	0.903885
H	1.279012	-1.147296	1.518034
H	2.252374	1.233315	-0.126944
H	3.119658	0.434388	-1.413147
H	-0.942851	-2.035609	1.508274
H	-0.000622	-2.906581	0.327348
H	4.154656	-1.129694	0.246275
H	3.345720	-0.288514	1.547902
H	-2.239664	-2.442132	-0.538236
H	-1.030849	-1.654671	-1.532724
H	5.315528	1.004510	-0.386681
H	4.515053	1.824020	0.931230
H	6.826045	1.150877	1.590695
H	5.649548	0.292243	2.578296
H	6.451132	-0.533873	1.248165
H	-2.875851	2.716771	-1.376812
H	-3.989165	2.233601	0.942771

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	1.718229
S1	N3	1.693265
O2	C12	1.212946
N3	C9	1.447243
N3	C12	1.384702
C4	H15	1.092113
C4	C6	1.526588
C4	H16	1.096373
C4	C5	1.525203
C5	C7	1.524779
C5	H17	1.094884
C5	H18	1.092979
C6	C8	1.524431
C6	H20	1.094119
C6	H19	1.095422
C7	H22	1.094218
C7	H21	1.094758
C7	C9	1.525461
C8	H24	1.094671
C8	H23	1.095963
C8	C10	1.523825
C9	H26	1.089208
C9	H25	1.093548
C10	C11	1.521676
C10	H28	1.094227
C10	H27	1.094244
C11	H30	1.091288
C11	H29	1.090263
C11	H31	1.091268
C12	C13	1.462834
C13	C14	1.338908
C13	H32	1.078590
C14	H33	1.079404

Total SCF energy

	Value	Units
Total Energy	-958.84582448	Eh
Nuclear Repulsion	1009.48498599	Eh
Electronic Energy	-1968.33081047	Eh
One Electron Energy	-3313.37669264	Eh
Two Electron Energy	1345.04588217	Eh
Potential Energy	-1914.37825355	Eh
Kinetic Energy	955.53242906	Eh
Virial Ratio	2.00346759
Dispersion correction	-0.013308440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.95715	-33.52002	-0.56287
y	-3.33093	3.22597	-0.10496
z	5.25810	-4.05641	1.20169
μ [Debye]			3.38345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84582448	Eh
Final Single Point Energy	-958.85913292
Nuclear Repulsion	1009.48498599	Eh
Dispersion correction	-0.013308440	Eh

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