pyrisoxazole_RS_CONF5_gas

Title:	pyrisoxazole_RS_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212758
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H17ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrisoxazole_RS_CONF5_gas
Cl	-4.854234	-0.941334	-0.017681
O	1.738566	-1.219539	-1.087759
N	2.853497	-0.430988	-0.763258
N	-0.163739	2.901197	0.934821
C	2.466144	0.219029	0.488891
C	1.768479	-0.924414	1.244458
C	1.114125	-1.707629	0.099304
C	1.501676	1.351811	0.160455
C	3.659264	0.794540	1.244561
C	-0.379745	-1.515146	0.014565
C	4.034255	-1.270595	-0.719673
C	1.446447	1.927775	-1.101646
C	0.674687	1.898349	1.137409
C	-0.980908	-0.704855	-0.939298
C	-1.188917	-2.157625	0.946753
C	0.567661	2.973819	-1.329429
C	-2.356206	-0.525953	-0.951427
C	-2.562289	-1.986415	0.948689
C	-0.220598	3.421351	-0.281408
C	-3.139872	-1.164293	-0.006103
H	2.510745	-1.533762	1.764778
H	1.047519	-0.593441	1.988863
H	1.320282	-2.780301	0.207260
H	4.351301	0.020848	1.577892
H	3.310403	1.325220	2.129455
H	4.203449	1.510693	0.628282
H	4.119308	-1.783702	-1.675256
H	4.047037	-2.025351	0.078179
H	4.914618	-0.639352	-0.609312
H	2.076476	1.547426	-1.893992
H	0.687824	1.506107	2.150303
H	-0.380376	-0.202851	-1.683276
H	-0.743190	-2.806811	1.692270
H	0.494583	3.435726	-2.304796
H	-2.813619	0.111658	-1.695171
H	-3.178294	-2.489014	1.681589
H	-0.924067	4.233989	-0.425929

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	1.728838
O2	C7	1.427332
O2	N3	1.403633
N3	C5	1.463025
N3	C11	1.449493
N4	C19	1.324011
N4	C13	1.322764
C5	C6	1.537882
C5	C9	1.525053
C5	C8	1.523569
C6	C7	1.533943
C6	H21	1.092244
C6	H22	1.087872
C7	C10	1.508601
C7	H23	1.097625
C8	C13	1.391781
C8	C12	1.388410
C9	H26	1.090327
C9	H24	1.090240
C9	H25	1.089203
C10	C15	1.391587
C10	C14	1.388461
C11	H28	1.098357
C11	H29	1.088892
C11	H27	1.087958
C12	C16	1.385048
C12	H30	1.081395
C13	H31	1.086269
C14	C17	1.386938
C14	H32	1.079884
C15	C18	1.384004
C15	H33	1.084394
C16	C19	1.385635
C16	H34	1.081684
C17	C20	1.383925
C17	H35	1.081170
C18	C20	1.386043
C18	H36	1.081300
C19	H37	1.084498

Total SCF energy

	Value	Units
Total Energy	-1264.87000666	Eh
Nuclear Repulsion	1697.35700614	Eh
Electronic Energy	-2962.22701280	Eh
One Electron Energy	-5099.95476157	Eh
Two Electron Energy	2137.72774876	Eh
Potential Energy	-2525.55706291	Eh
Kinetic Energy	1260.68705625	Eh
Virial Ratio	2.00331799
Dispersion correction	-0.020884218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.27664	-28.64660	1.63004
y	0.77062	-1.29090	-0.52029
z	3.42197	-3.18724	0.23472
μ [Debye]			4.38990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87000666	Eh
Final Single Point Energy	-1264.89089088
Nuclear Repulsion	1697.35700614	Eh
Dispersion correction	-0.020884218	Eh

Report data

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