pyrisoxazole_RS_CONF34_gas

Title:	pyrisoxazole_RS_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212760
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_CONF34_gas
Cl	-4.689755	-1.705838	-1.309377
O	1.958266	-1.738180	-0.353793
N	2.002314	-0.353567	-0.663825
N	1.865668	4.063950	0.998745
C	2.232404	0.304676	0.634616
C	1.352703	-0.577177	1.559946
C	1.002547	-1.788116	0.671926
C	1.688481	1.715509	0.524011
C	3.688462	0.250541	1.099690
C	-0.419691	-1.759723	0.153179
C	2.990367	-0.152662	-1.689384
C	0.468478	1.943800	-0.110837
C	2.335127	2.823550	1.057150
C	-0.706739	-1.851541	-1.202755
C	-1.481150	-1.673666	1.048333
C	-0.029521	3.230729	-0.178476
C	-2.016442	-1.833876	-1.656975
C	-2.795355	-1.661340	0.611314
C	0.708337	4.259295	0.391707
C	-3.055614	-1.735592	-0.747166
H	1.916347	-0.882062	2.442124
H	0.467929	-0.047411	1.907576
H	1.169011	-2.730997	1.200525
H	4.055138	-0.775704	1.062193
H	3.782716	0.588350	2.131942
H	4.347604	0.867574	0.488378
H	3.983004	-0.548714	-1.448585
H	3.074370	0.919086	-1.867219
H	2.649111	-0.615992	-2.614468
H	-0.076542	1.116791	-0.547625
H	3.287108	2.717556	1.564553
H	0.096976	-1.932959	-1.920430
H	-1.289879	-1.611947	2.113573
H	-0.973114	3.437046	-0.665012
H	-2.226293	-1.896624	-2.715813
H	-3.608768	-1.591134	1.320096
H	0.348578	5.281892	0.356779

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	1.728405
O2	N3	1.419582
O2	C7	1.402851
N3	C5	1.473830
N3	C11	1.438187
N4	C13	1.327552
N4	C19	1.321389
C5	C6	1.551700
C5	C9	1.529487
C5	C8	1.516092
C6	C7	1.541935
C6	H21	1.090361
C6	H22	1.088266
C7	C10	1.514155
C7	H23	1.093687
C8	C12	1.394115
C8	C13	1.389296
C9	H24	1.090429
C9	H26	1.090367
C9	H25	1.090203
C10	C15	1.391187
C10	C14	1.389023
C11	H27	1.095523
C11	H28	1.089645
C11	H29	1.089454
C12	C16	1.381580
C12	H30	1.082485
C13	H31	1.083956
C14	C17	1.386344
C14	H32	1.080576
C15	C18	1.385017
C15	H33	1.084034
C16	C19	1.388341
C16	H34	1.081504
C17	C20	1.384663
C17	H35	1.081255
C18	C20	1.385177
C18	H36	1.081176
C19	H37	1.084597

Total SCF energy

	Value	Units
Total Energy	-1264.87096877	Eh
Nuclear Repulsion	1664.01063260	Eh
Electronic Energy	-2928.88160137	Eh
One Electron Energy	-5032.99202706	Eh
Two Electron Energy	2104.11042570	Eh
Potential Energy	-2525.55956675	Eh
Kinetic Energy	1260.68859798	Eh
Virial Ratio	2.00331753
Dispersion correction	-0.019834278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.44017	-24.96477	0.47540
y	5.25058	-5.68856	-0.43797
z	5.32846	-5.09251	0.23596
μ [Debye]			1.74905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87096877	Eh
Final Single Point Energy	-1264.89080305
Nuclear Repulsion	1664.0106326	Eh
Dispersion correction	-0.019834278	Eh

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