pyrisoxazole_RS_CONF25_water

Title:	pyrisoxazole_RS_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212714
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_CONF25_water
Cl	-4.980942	-2.077041	-0.892456
O	1.731655	-1.586339	-0.378985
N	1.931517	-0.210752	-0.706599
N	2.359950	4.219958	0.846323
C	2.146013	0.438464	0.602643
C	1.068930	-0.271858	1.449553
C	0.809506	-1.588168	0.687664
C	1.831272	1.911212	0.430381
C	3.528694	0.183607	1.201621
C	-0.625926	-1.720830	0.240849
C	3.041845	-0.159387	-1.628123
C	0.688028	2.308283	-0.261730
C	2.625624	2.919986	0.958851
C	-1.047470	-1.421055	-1.049231
C	-1.572898	-2.141070	1.171101
C	0.402081	3.654360	-0.390454
C	-2.386078	-1.528147	-1.402264
C	-2.912513	-2.252612	0.835621
C	1.268756	4.573212	0.181962
C	-3.308388	-1.941691	-0.455933
H	1.426446	-0.454306	2.461922
H	0.159182	0.321254	1.530974
H	1.061470	-2.451030	1.308672
H	4.330048	0.661326	0.637474
H	3.737568	-0.885957	1.240165
H	3.577990	0.554927	2.224791
H	3.950360	-0.653748	-1.269846
H	3.272475	0.886738	-1.827062
H	2.752872	-0.613558	-2.575587
H	0.027087	1.568900	-0.695318
H	3.526984	2.682275	1.509420
H	-0.340961	-1.091695	-1.797555
H	-1.265019	-2.391179	2.179623
H	-0.476776	3.990722	-0.922934
H	-2.700643	-1.289319	-2.409111
H	-3.632967	-2.583131	1.571218
H	1.071056	5.635550	0.101209

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	1.733871
O2	N3	1.428116
O2	C7	1.410001
N3	C5	1.477026
N3	C11	1.443840
N4	C13	1.331605
N4	C19	1.325469
C5	C6	1.543348
C5	C9	1.528245
C5	C8	1.515824
C6	C7	1.542870
C6	H22	1.089060
C6	H21	1.089034
C7	C10	1.509208
C7	H23	1.092551
C8	C12	1.394163
C8	C13	1.388489
C9	H25	1.090450
C9	H24	1.090250
C9	H26	1.089580
C10	C15	1.392382
C10	C14	1.389918
C11	H27	1.094603
C11	H29	1.089709
C11	H28	1.089562
C12	C16	1.382121
C12	H30	1.082372
C13	H31	1.082628
C14	C17	1.388514
C14	H32	1.080565
C15	C18	1.385481
C15	H33	1.083725
C16	C19	1.386750
C16	H34	1.081233
C17	C20	1.384636
C17	H35	1.081541
C18	C20	1.386182
C18	H36	1.081388
C19	H37	1.083590

Solvation input


CPCM Dielectric	-0.02324020Eh
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	-1264.88266289	Eh
Nuclear Repulsion	1640.07913954	Eh
Electronic Energy	-2904.96180243	Eh
One Electron Energy	-4985.45264134	Eh
Two Electron Energy	2080.49083891	Eh
Potential Energy	-2525.53752317	Eh
Kinetic Energy	1260.65486028	Eh
Virial Ratio	2.00335366
Dispersion correction	-0.019196801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.01594	-25.46938	0.54656
y	6.60294	-6.94481	-0.34186
z	4.33777	-3.80834	0.52943
μ [Debye]			2.12037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88266289	Eh
Final Single Point Energy	-1264.90185969
CPCM Dielectric	-0.0232402	Eh
Nuclear Repulsion	1640.07913954	Eh
Dispersion correction	-0.019196801	Eh

Report data

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