pyrisoxazole_RR_CONF1_water

Title:	pyrisoxazole_RR_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434271
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_CONF1_water
Cl	-5.982971	-0.334258	0.073761
O	0.584358	0.823264	0.964576
N	1.223666	1.558608	-0.057120
N	4.807769	-1.691237	-0.125217
C	1.833927	0.504430	-0.875215
C	0.724006	-0.560829	-0.931917
C	0.032002	-0.381072	0.423231
C	3.071369	-0.024311	-0.163928
C	2.243298	1.002053	-2.257211
C	-1.476017	-0.341999	0.347613
C	0.243126	2.381789	-0.747923
C	3.674105	0.622569	0.906368
C	3.693493	-1.179901	-0.630234
C	-2.223623	0.640700	0.986036
C	-2.149838	-1.336080	-0.358629
C	4.837807	0.097135	1.448084
C	-3.609343	0.649304	0.905273
C	-3.532450	-1.343900	-0.446323
C	5.367355	-1.056787	0.899824
C	-4.253143	-0.342837	0.186117
H	0.044423	-0.350248	-1.759543
H	1.098772	-1.572032	-1.073477
H	0.322541	-1.183145	1.109380
H	1.388754	1.332497	-2.846224
H	2.722061	0.195524	-2.811063
H	2.959077	1.821561	-2.187286
H	-0.270389	2.998337	-0.013404
H	-0.509517	1.834418	-1.324305
H	0.764640	3.057738	-1.422370
H	3.251316	1.529998	1.312118
H	3.271813	-1.725300	-1.468062
H	-1.734061	1.420378	1.552530
H	-1.594894	-2.121335	-0.857201
H	5.328837	0.578494	2.282397
H	-4.175004	1.426769	1.400348
H	-4.037337	-2.119950	-1.005106
H	6.277795	-1.488316	1.297802

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	1.733494
O2	C7	1.431285
O2	N3	1.411846
N3	C5	1.467307
N3	C11	1.454749
N4	C19	1.329049
N4	C13	1.325940
C5	C6	1.539453
C5	C9	1.524836
C5	C8	1.522090
C6	H22	1.087667
C6	H21	1.091395
C6	C7	1.532191
C7	H23	1.094776
C7	C10	1.510419
C8	C13	1.392791
C8	C12	1.388264
C9	H26	1.090331
C9	H24	1.089208
C9	H25	1.089245
C10	C15	1.393201
C10	C14	1.390035
C11	H27	1.087818
C11	H28	1.094670
C11	H29	1.088009
C12	H30	1.080190
C12	C16	1.386989
C13	H31	1.085002
C14	H32	1.080964
C14	C17	1.388098
C15	H33	1.083126
C15	C18	1.385412
C16	C19	1.382948
C16	H34	1.081155
C17	H35	1.081445
C17	C20	1.384199
C18	H36	1.081389
C18	C20	1.386184
C19	H37	1.083284

Solvation input


CPCM Dielectric	-0.02479764Eh
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	-1264.88509508	Eh
Nuclear Repulsion	1630.65229554	Eh
Electronic Energy	-2895.53739062	Eh
One Electron Energy	-4966.54135892	Eh
Two Electron Energy	2071.00396830	Eh
Potential Energy	-2525.54841054	Eh
Kinetic Energy	1260.66331546	Eh
Virial Ratio	2.00334886
Dispersion correction	-0.019112449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.31017	-22.25349	0.05669
y	5.89405	-5.36408	0.52997
z	-7.61417	6.73749	-0.87668
μ [Debye]			2.60785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88509508	Eh
Final Single Point Energy	-1264.90420753
CPCM Dielectric	-0.02479764	Eh
Nuclear Repulsion	1630.65229554	Eh
Dispersion correction	-0.019112449	Eh

Report data

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