pyrisoxazole_RS_CONF7_water

Title:	pyrisoxazole_RS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212705
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_CONF7_water
Cl	-4.744921	-0.531175	-0.049122
O	1.817056	-1.247085	-1.157182
N	2.903966	-0.408706	-0.803913
N	-0.340511	2.597460	1.087187
C	2.487754	0.165226	0.481126
C	1.852420	-1.044606	1.180081
C	1.156030	-1.742209	0.012000
C	1.456116	1.253993	0.218294
C	3.649648	0.764021	1.263634
C	-0.324050	-1.446374	-0.062647
C	4.108697	-1.221433	-0.760966
C	1.343450	1.901925	-1.003860
C	0.592490	1.665915	1.228789
C	-1.154567	-1.955633	0.932406
C	-0.890361	-0.671671	-1.067242
C	0.370445	2.874593	-1.169900
C	-2.512433	-1.682244	0.945821
C	-2.247899	-0.385203	-1.067439
C	-0.455314	3.177775	-0.102463
C	-3.048092	-0.889632	-0.057714
H	2.629637	-1.678825	1.607951
H	1.170471	-0.789692	1.987694
H	1.296303	-2.826700	0.072543
H	3.272519	1.226115	2.175767
H	4.157685	1.540472	0.690383
H	4.380392	0.011945	1.559666
H	4.969286	-0.572603	-0.610127
H	4.238497	-1.699365	-1.730347
H	4.120648	-1.999594	0.009472
H	1.994038	1.638268	-1.825425
H	0.652249	1.219884	2.215901
H	-0.740050	-2.573343	1.720527
H	-0.278185	-0.271916	-1.861883
H	0.249727	3.385659	-2.115214
H	-3.141461	-2.082308	1.729391
H	-2.670847	0.227355	-1.852057
H	-1.231736	3.926773	-0.203330

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	1.734299
O2	C7	1.431464
O2	N3	1.417410
N3	C5	1.467636
N3	C11	1.453873
N4	C19	1.328613
N4	C13	1.326016
C5	C6	1.534888
C5	C9	1.523441
C5	C8	1.522751
C6	C7	1.528405
C6	H21	1.090584
C6	H22	1.087324
C7	C10	1.511201
C7	H23	1.095200
C8	C13	1.391628
C8	C12	1.387865
C9	H25	1.090685
C9	H24	1.089837
C9	H26	1.089605
C10	C14	1.392564
C10	C15	1.389275
C11	H29	1.095104
C11	H28	1.088562
C11	H27	1.088277
C12	C16	1.385782
C12	H30	1.080624
C13	H31	1.084852
C14	C17	1.385179
C14	H32	1.083755
C15	C18	1.387434
C15	H33	1.079823
C16	C19	1.383192
C16	H34	1.081379
C17	C20	1.386451
C17	H35	1.081531
C18	C20	1.383583
C18	H36	1.081544
C19	H37	1.083514

Solvation input


CPCM Dielectric	-0.02605452Eh
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	-1264.88377684	Eh
Nuclear Repulsion	1716.85220545	Eh
Electronic Energy	-2981.73598229	Eh
One Electron Energy	-5139.62060657	Eh
Two Electron Energy	2157.88462429	Eh
Potential Energy	-2525.55616735	Eh
Kinetic Energy	1260.67239051	Eh
Virial Ratio	2.00334059
Dispersion correction	-0.021714237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.99445	-27.69550	2.29894
y	-0.51603	-0.30917	-0.82520
z	3.45313	-2.94487	0.50826
μ [Debye]			6.34148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88377684	Eh
Final Single Point Energy	-1264.90549108
CPCM Dielectric	-0.02605452	Eh
Nuclear Repulsion	1716.85220545	Eh
Dispersion correction	-0.021714237	Eh

Report data

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