pyrisoxazole_RS_CONF26_gas

Title:	pyrisoxazole_RS_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434256
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrisoxazole_RS_CONF26_gas
Cl	-5.037554	-2.173109	-0.411922
O	1.668851	-1.563957	-0.476880
N	1.820874	-0.200203	-0.843728
N	0.458230	3.666848	-0.557741
C	2.185486	0.465151	0.417531
C	1.151270	-0.190896	1.355703
C	0.850046	-1.543368	0.667974
C	1.934653	1.950369	0.252295
C	3.605238	0.146469	0.892565
C	-0.615694	-1.718453	0.357283
C	2.784877	-0.146881	-1.912583
C	2.797467	2.927536	0.726415
C	0.772615	2.394773	-0.385371
C	-1.165347	-1.334336	-0.860671
C	-1.455770	-2.253296	1.326478
C	2.476070	4.266325	0.554462
C	-2.523420	-1.472476	-1.099550
C	-2.816083	-2.395113	1.103045
C	1.296498	4.584385	-0.094074
C	-3.343238	-2.000392	-0.115144
H	1.547397	-0.314594	2.363738
H	0.248635	0.413530	1.435066
H	1.177858	-2.380089	1.291792
H	3.773543	-0.930193	0.899502
H	3.764720	0.504746	1.909615
H	4.369135	0.598370	0.258766
H	3.739247	-0.633600	-1.683520
H	2.970411	0.900893	-2.146583
H	2.363833	-0.616506	-2.800462
H	3.718005	2.663337	1.229543
H	0.068389	1.670661	-0.779867
H	-0.535024	-0.914632	-1.632234
H	-1.046531	-2.572800	2.278431
H	3.131169	5.046624	0.917389
H	-2.942689	-1.170324	-2.049439
H	-3.457423	-2.815231	1.865384
H	1.011588	5.619368	-0.247689

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.728761
O2	N3	1.420392
O2	C7	1.407678
N3	C11	1.440346
N3	C5	1.471874
N4	C13	1.321637
N4	C19	1.326482
C5	C9	1.530657
C5	C8	1.515286
C5	C6	1.542779
C6	H22	1.089210
C6	C7	1.546896
C6	H21	1.090116
C7	H23	1.093943
C7	C10	1.508502
C8	C12	1.387117
C8	C13	1.398015
C9	H25	1.090040
C9	H24	1.089759
C9	H26	1.090621
C10	C14	1.390351
C10	C15	1.389649
C11	H27	1.095531
C11	H29	1.089107
C11	H28	1.089500
C12	C16	1.387523
C12	H30	1.081818
C13	H31	1.084389
C14	H32	1.081096
C14	C17	1.385824
C15	H33	1.084331
C15	C18	1.385816
C16	H34	1.081544
C16	C19	1.383167
C17	C20	1.385587
C17	H35	1.081375
C18	H36	1.081192
C18	C20	1.384804
C19	H37	1.084417

Total SCF energy

	Value	Units
Total Energy	-1264.87074494	Eh
Nuclear Repulsion	1638.95599121	Eh
Electronic Energy	-2903.82673615	Eh
One Electron Energy	-4983.01073301	Eh
Two Electron Energy	2079.18399686	Eh
Potential Energy	-2525.54924263	Eh
Kinetic Energy	1260.67849769	Eh
Virial Ratio	2.00332539
Dispersion correction	-0.019149205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.25242	-27.56166	1.69075
y	7.88166	-7.72448	0.15718
z	3.47853	-2.61609	0.86244
μ [Debye]			4.84087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87074494	Eh
Final Single Point Energy	-1264.88989415
Nuclear Repulsion	1638.95599121	Eh
Dispersion correction	-0.019149205	Eh

Report data

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