pyrisoxazole_RR_CONF12_water

Title:	pyrisoxazole_RR_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434269
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_RR_CONF12_water
Cl	-5.879373	-1.110974	-0.571307
O	0.066663	1.781989	0.324774
N	1.471666	1.639973	0.124429
N	5.066397	-0.036114	1.263505
C	1.625419	0.225427	-0.264491
C	0.731827	-0.425091	0.802171
C	-0.353247	0.642789	1.049395
C	3.077517	-0.169545	-0.086343
C	1.102593	-0.095041	-1.665497
C	-1.735124	0.237451	0.608357
C	1.846453	2.613053	-0.873781
C	3.737141	-1.024991	-0.958443
C	3.806011	0.289408	1.011256
C	-2.370232	-0.798524	1.289480
C	-2.406374	0.851682	-0.441316
C	5.054522	-1.378319	-0.704253
C	-3.638321	-1.223664	0.932661
C	-3.681435	0.440094	-0.808854
C	5.675450	-0.859731	0.415525
C	-4.287033	-0.594990	-0.119579
H	0.326311	-1.379084	0.467907
H	1.290322	-0.606771	1.719719
H	-0.388649	0.875051	2.121019
H	1.053782	-1.172309	-1.820742
H	1.730767	0.324843	-2.451689
H	0.092754	0.288488	-1.807020
H	2.901297	2.472607	-1.106557
H	1.735005	3.617313	-0.466467
H	1.272001	2.551567	-1.803256
H	3.242398	-1.426109	-1.831632
H	3.339235	0.954858	1.725871
H	-1.870954	-1.288467	2.116627
H	-1.948093	1.661731	-0.990650
H	5.588396	-2.045419	-1.366314
H	-4.112949	-2.031637	1.471905
H	-4.191192	0.930214	-1.626690
H	6.704645	-1.113428	0.639084

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	1.733737
O2	C7	1.413922
O2	N3	1.426303
N3	C5	1.475073
N3	C11	1.443528
N4	C19	1.329797
N4	C13	1.325959
C5	C9	1.529335
C5	C8	1.515364
C5	C6	1.536050
C6	H21	1.089164
C6	C7	1.542360
C6	H22	1.089412
C7	C10	1.506120
C7	H23	1.097077
C8	C12	1.388326
C8	C13	1.395014
C9	H25	1.090414
C9	H24	1.089491
C9	H26	1.089449
C10	C15	1.389126
C10	C14	1.393031
C11	H28	1.089433
C11	H27	1.089314
C11	H29	1.094395
C12	C16	1.387424
C12	H30	1.080798
C13	H31	1.082302
C14	H32	1.083280
C14	C17	1.384238
C15	H33	1.080726
C15	C18	1.389341
C16	H34	1.080911
C16	C19	1.381444
C17	H35	1.081146
C17	C20	1.386819
C18	H36	1.081169
C18	C20	1.383202
C19	H37	1.083320

Solvation input


CPCM Dielectric	-0.02398919Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1264.88345906	Eh
Nuclear Repulsion	1616.84421842	Eh
Electronic Energy	-2881.72767748	Eh
One Electron Energy	-4938.91166836	Eh
Two Electron Energy	2057.18399088	Eh
Potential Energy	-2525.55136072	Eh
Kinetic Energy	1260.66790167	Eh
Virial Ratio	2.00334391
Dispersion correction	-0.018789622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.68657	-23.18589	0.50068
y	4.03049	-5.00678	-0.97629
z	-3.99956	2.90175	-1.09780
μ [Debye]			3.94511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88345906	Eh
Final Single Point Energy	-1264.90224868
CPCM Dielectric	-0.02398919	Eh
Nuclear Repulsion	1616.84421842	Eh
Dispersion correction	-0.018789622	Eh

Report data

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