octhilinone_CONF37_gas

Title:	octhilinone_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380360
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_CONF37_gas
S	-2.205101	0.117333	-1.635791
O	-1.909365	0.436602	2.106136
N	-2.062507	-0.391881	-0.027455
C	1.096078	-0.852760	-0.021138
C	0.542597	-2.245430	0.266780
C	2.571218	-0.728868	0.339717
C	-0.833447	-2.555692	-0.316178
C	3.120842	0.675495	0.127816
C	-2.011291	-1.802570	0.292710
C	4.597756	0.807629	0.476528
C	5.128510	2.220249	0.278234
C	-2.015009	0.623771	0.912809
C	-2.100374	1.897539	0.198628
C	-2.201769	1.758624	-1.129146
H	0.538019	-0.100574	0.539127
H	0.959318	-0.611197	-1.081172
H	0.522293	-2.410020	1.349132
H	1.242538	-2.986672	-0.133240
H	3.154704	-1.443288	-0.251937
H	2.713871	-1.018550	1.386599
H	-1.040594	-3.619390	-0.169237
H	-0.815828	-2.411874	-1.402180
H	2.541364	1.384177	0.729490
H	2.966857	0.973766	-0.915252
H	-1.976957	-1.856660	1.381229
H	-2.948541	-2.271711	-0.020250
H	4.753284	0.500438	1.515190
H	5.178543	0.108548	-0.133026
H	6.185885	2.293394	0.533715
H	5.017750	2.542932	-0.758505
H	4.589307	2.935625	0.901589
H	-2.077681	2.840679	0.721650
H	-2.275576	2.539595	-1.870807

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	1.717713
S1	N3	1.693038
O2	C12	1.212527
N3	C9	1.447471
N3	C12	1.384883
C4	C5	1.526030
C4	C6	1.523681
C4	H16	1.095777
C4	H15	1.091380
C5	H18	1.095159
C5	H17	1.094983
C5	C7	1.526303
C6	C8	1.522900
C6	H20	1.095549
C6	H19	1.095859
C7	H22	1.095625
C7	H21	1.093597
C7	C9	1.524878
C8	C10	1.523264
C8	H24	1.095750
C8	H23	1.095462
C9	H26	1.093835
C9	H25	1.090403
C10	C11	1.522010
C10	H27	1.094246
C10	H28	1.094342
C11	H30	1.091430
C11	H31	1.091363
C11	H29	1.090258
C12	C13	1.462815
C13	H32	1.078694
C13	C14	1.338866
C14	H33	1.079548

Total SCF energy

	Value	Units
Total Energy	-958.84465683	Eh
Nuclear Repulsion	1023.92048239	Eh
Electronic Energy	-1982.76513922	Eh
One Electron Energy	-3342.20170414	Eh
Two Electron Energy	1359.43656492	Eh
Potential Energy	-1914.37595897	Eh
Kinetic Energy	955.53130213	Eh
Virial Ratio	2.00346755
Dispersion correction	-0.013591416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.93371	-27.94824	-0.01453
y	-2.46515	2.36276	-0.10239
z	2.22805	-3.58232	-1.35427
μ [Debye]			3.45231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84465683	Eh
Final Single Point Energy	-958.85824825
Nuclear Repulsion	1023.92048239	Eh
Dispersion correction	-0.013591416	Eh

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