pyrisoxazole_RS_CONF3_water

Title:	pyrisoxazole_RS_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212712
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_CONF3_water
Cl	-4.689637	-0.435793	-0.031916
O	1.846811	-1.352689	-1.112154
N	2.892882	-0.443703	-0.804968
N	-0.484065	2.448989	1.018785
C	2.470299	0.152647	0.467905
C	1.897841	-1.060323	1.209847
C	1.182365	-1.790499	0.078721
C	1.385777	1.185633	0.183111
C	3.614306	0.823530	1.215510
C	-0.293804	-1.469226	0.001366
C	4.139345	-1.189665	-0.761493
C	1.245166	1.803008	-1.051850
C	0.495427	1.569869	1.181163
C	-0.870720	-0.858697	-1.105038
C	-1.108628	-1.781888	1.086219
C	0.224208	2.721422	-1.239705
C	-2.221122	-0.540675	-1.121752
C	-2.458617	-1.471369	1.086742
C	-0.621563	3.000811	-0.181698
C	-3.003930	-0.845165	-0.022717
H	2.710383	-1.665253	1.614970
H	1.243631	-0.814531	2.042442
H	1.305319	-2.874291	0.175457
H	4.086381	1.598184	0.610558
H	4.377068	0.110675	1.528273
H	3.226731	1.300434	2.115428
H	4.205318	-1.947435	0.026928
H	4.966272	-0.492027	-0.639875
H	4.280879	-1.683267	-1.721438
H	1.912176	1.560025	-1.866570
H	0.573821	1.145883	2.176063
H	-0.273558	-0.604096	-1.968213
H	-0.689600	-2.267970	1.959451
H	0.082616	3.208700	-2.194665
H	-2.650072	-0.055071	-1.987596
H	-3.071796	-1.713637	1.943832
H	-1.436483	3.704840	-0.303442

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	1.734727
O2	C7	1.432253
O2	N3	1.419466
N3	C5	1.467793
N3	C11	1.453279
N4	C19	1.328372
N4	C13	1.326131
C5	C6	1.532802
C5	C8	1.524584
C5	C9	1.522416
C6	C7	1.524634
C6	H21	1.091004
C6	H22	1.087023
C7	C10	1.512705
C7	H23	1.095025
C8	C13	1.391570
C8	C12	1.387823
C9	H24	1.090372
C9	H25	1.089857
C9	H26	1.089727
C10	C15	1.392337
C10	C14	1.389139
C11	H27	1.095525
C11	H28	1.088714
C11	H29	1.088655
C12	C16	1.386048
C12	H30	1.080607
C13	H31	1.084313
C14	C17	1.387445
C14	H32	1.080044
C15	C18	1.385241
C15	H33	1.083695
C16	C19	1.383028
C16	H34	1.081405
C17	C20	1.383250
C17	H35	1.081432
C18	C20	1.385784
C18	H36	1.081335
C19	H37	1.083777

Solvation input


CPCM Dielectric	-0.02610450Eh
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	-1264.88300858	Eh
Nuclear Repulsion	1727.51020303	Eh
Electronic Energy	-2992.39321161	Eh
One Electron Energy	-5160.99138330	Eh
Two Electron Energy	2168.59817169	Eh
Potential Energy	-2525.55913309	Eh
Kinetic Energy	1260.67612452	Eh
Virial Ratio	2.00333701
Dispersion correction	-0.022185142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.89835	-27.57225	2.32610
y	-0.44035	-0.28912	-0.72947
z	3.32526	-2.79126	0.53400
μ [Debye]			6.34331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88300858	Eh
Final Single Point Energy	-1264.90519372
CPCM Dielectric	-0.0261045	Eh
Nuclear Repulsion	1727.51020303	Eh
Dispersion correction	-0.022185142	Eh

Report data

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