pyrisoxazole_RR_CONF2_gas

Title:	pyrisoxazole_RR_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212808
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_RR_CONF2_gas
Cl	-5.833200	-1.263184	-0.702013
O	0.022079	1.848237	0.008514
N	1.406905	1.725913	-0.164165
N	4.778613	-1.471942	0.910783
C	1.605848	0.267434	-0.190700
C	0.678730	-0.219809	0.936945
C	-0.432963	0.846078	0.916454
C	3.064555	-0.088967	-0.045177
C	1.120250	-0.275683	-1.541117
C	-1.783790	0.340371	0.478632
C	2.069691	2.429014	0.923614
C	4.022256	0.530774	-0.845344
C	3.512672	-1.089765	0.807742
C	-2.425916	-0.621282	1.253715
C	-2.424851	0.808163	-0.661357
C	5.345900	0.148695	-0.740162
C	-3.666238	-1.121580	0.899177
C	-3.669528	0.316187	-1.028368
C	5.674120	-0.860421	0.155438
C	-4.283370	-0.647451	-0.248199
H	0.299031	-1.225470	0.757586
H	1.183449	-0.225527	1.903977
H	-0.543640	1.281395	1.918730
H	1.282434	-1.352640	-1.586967
H	1.671691	0.185114	-2.359921
H	0.059708	-0.091507	-1.703660
H	1.706663	3.454814	0.930095
H	3.140952	2.459365	0.739002
H	1.914586	1.999438	1.921921
H	3.728911	1.311507	-1.537079
H	2.813893	-1.626954	1.439972
H	-1.952579	-0.992690	2.155539
H	-1.956588	1.564141	-1.275515
H	6.112144	0.617511	-1.342294
H	-4.150410	-1.871428	1.509228
H	-4.158397	0.685948	-1.919141
H	6.702025	-1.188934	0.262696

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	1.728308
O2	C7	1.426794
O2	N3	1.400901
N3	C5	1.472224
N3	C11	1.454957
N4	C13	1.326380
N4	C19	1.321528
C5	C6	1.539005
C5	C9	1.534408
C5	C8	1.508650
C6	C7	1.540259
C6	H22	1.090837
C6	H21	1.089814
C7	C10	1.507369
C7	H23	1.098320
C8	C12	1.393391
C8	C13	1.389200
C9	H24	1.090065
C9	H25	1.089432
C9	H26	1.088619
C10	C14	1.392069
C10	C15	1.389015
C11	H29	1.097821
C11	H27	1.088162
C11	H28	1.087475
C12	C16	1.381695
C12	H30	1.083556
C13	H31	1.084702
C14	C17	1.383616
C14	H32	1.084103
C15	C18	1.387789
C15	H33	1.080723
C16	C19	1.388576
C16	H34	1.081426
C17	C20	1.386406
C17	H35	1.081137
C18	C20	1.383497
C18	H36	1.081292
C19	H37	1.084442

Total SCF energy

	Value	Units
Total Energy	-1264.86928327	Eh
Nuclear Repulsion	1621.36229134	Eh
Electronic Energy	-2886.23157461	Eh
One Electron Energy	-4947.45019218	Eh
Two Electron Energy	2061.21861757	Eh
Potential Energy	-2525.54095888	Eh
Kinetic Energy	1260.67167561	Eh
Virial Ratio	2.00332966
Dispersion correction	-0.018977407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.65605	-23.93987	0.71617
y	6.27259	-5.93377	0.33882
z	2.62814	-2.46444	0.16371
μ [Debye]			2.05635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.86928327	Eh
Final Single Point Energy	-1264.88826068
Nuclear Repulsion	1621.36229134	Eh
Dispersion correction	-0.018977407	Eh

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