pyrisoxazole_RR_CONF7_water

Title:	pyrisoxazole_RR_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212786
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_RR_CONF7_water
Cl	-5.798626	-0.891336	-1.051709
O	0.041369	1.588014	1.011103
N	1.438391	1.536565	0.719265
N	4.900401	-1.185214	-1.156580
C	1.591161	0.309075	-0.081396
C	0.737295	-0.646067	0.763742
C	-0.377738	0.268562	1.303501
C	3.049847	-0.102036	-0.063906
C	1.033006	0.421720	-1.502060
C	-1.736881	0.018641	0.698763
C	1.761976	2.772200	0.045276
C	3.857853	0.132959	1.046755
C	3.637156	-0.770428	-1.132676
C	-2.420346	0.976021	-0.041263
C	-2.340553	-1.220673	0.901372
C	5.177047	-0.283675	1.030768
C	-3.670971	0.702438	-0.579874
C	-3.584527	-1.511019	0.367197
C	5.653561	-0.937957	-0.093362
C	-4.241936	-0.540703	-0.374334
H	0.361725	-1.485097	0.180074
H	1.320478	-1.050379	1.590496
H	-0.456819	0.136990	2.389490
H	0.031969	0.851746	-1.498776
H	0.950999	-0.560035	-1.966430
H	1.659359	1.041071	-2.144747
H	1.674861	3.605113	0.742133
H	1.139462	2.986227	-0.828811
H	2.802570	2.724610	-0.273117
H	3.462479	0.642854	1.913620
H	3.064503	-0.994678	-2.023618
H	-1.986965	1.950712	-0.215743
H	-1.834172	-1.982334	1.482337
H	5.827677	-0.105475	1.875645
H	-4.187178	1.458749	-1.155290
H	-4.032630	-2.481687	0.529224
H	6.681498	-1.277834	-0.135526

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	1.733512
O2	N3	1.428106
O2	C7	1.414956
N3	C5	1.473475
N3	C11	1.444217
N4	C13	1.329815
N4	C19	1.326205
C5	C6	1.534810
C5	C9	1.530527
C5	C8	1.515613
C6	C7	1.539865
C6	H22	1.089538
C6	H21	1.088895
C7	C10	1.508456
C7	H23	1.096785
C8	C12	1.393436
C8	C13	1.390665
C9	H26	1.090395
C9	H24	1.089499
C9	H25	1.089132
C10	C15	1.393330
C10	C14	1.389726
C11	H28	1.094239
C11	H27	1.089469
C11	H29	1.089254
C12	C16	1.383514
C12	H30	1.080633
C13	H31	1.082588
C14	C17	1.388889
C14	H32	1.080872
C15	C18	1.384599
C15	H33	1.083545
C16	C19	1.385214
C16	H34	1.081153
C17	C20	1.383346
C17	H35	1.081471
C18	C20	1.386928
C18	H36	1.081317
C19	H37	1.083489

Solvation input


CPCM Dielectric	-0.02290532Eh
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	-1264.88274811	Eh
Nuclear Repulsion	1619.56799278	Eh
Electronic Energy	-2884.45074089	Eh
One Electron Energy	-4944.31257248	Eh
Two Electron Energy	2059.86183159	Eh
Potential Energy	-2525.54030294	Eh
Kinetic Energy	1260.65755483	Eh
Virial Ratio	2.00335158
Dispersion correction	-0.018927598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.37658	-22.76786	0.60873
y	6.38042	-6.25522	0.12519
z	1.82030	-1.03156	0.78875
μ [Debye]			2.55238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88274811	Eh
Final Single Point Energy	-1264.90167571
CPCM Dielectric	-0.02290532	Eh
Nuclear Repulsion	1619.56799278	Eh
Dispersion correction	-0.018927598	Eh

Report data

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