pyrisoxazole_RR_CONF5_gas

Title:	pyrisoxazole_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212805
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_CONF5_gas
Cl	-6.044500	-0.052012	-0.156125
O	0.525503	0.859828	1.019116
N	0.923311	1.179625	-0.305875
N	4.433677	-0.727008	1.624317
C	1.589308	-0.047058	-0.791229
C	0.623153	-1.112550	-0.235643
C	-0.125655	-0.377547	0.900642
C	3.001419	-0.209718	-0.243014
C	1.546804	-0.026307	-2.314341
C	-1.608006	-0.256064	0.637241
C	1.720946	2.377277	-0.224659
C	4.130657	0.097979	-0.994396
C	3.236077	-0.621726	1.071682
C	-2.402054	-1.394756	0.727506
C	-2.211351	0.949619	0.306811
C	5.391408	-0.012806	-0.431053
C	-3.764398	-1.344685	0.485837
C	-3.574985	1.015653	0.061274
C	5.490987	-0.426256	0.886099
C	-4.344636	-0.131786	0.149781
H	-0.072862	-1.434514	-1.009750
H	1.149808	-2.000440	0.112403
H	0.016483	-0.887119	1.859205
H	0.513688	0.065928	-2.644644
H	1.963680	-0.943816	-2.730027
H	2.097955	0.812153	-2.741005
H	2.106720	2.601457	-1.218860
H	2.564060	2.310715	0.471090
H	1.084381	3.209522	0.073944
H	4.043307	0.420207	-2.023408
H	2.412803	-0.889250	1.723512
H	-1.954628	-2.345722	0.995614
H	-1.619915	1.851058	0.235742
H	6.279192	0.216389	-1.004738
H	-4.369506	-2.237453	0.562569
H	-4.036303	1.958943	-0.197603
H	6.459030	-0.524057	1.364983

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	1.729011
O2	N3	1.419902
O2	C7	1.403260
N3	C5	1.477793
N3	C11	1.441245
N4	C19	1.324131
N4	C13	1.323154
C5	C6	1.541883
C5	C9	1.523846
C5	C8	1.523501
C6	C7	1.546637
C6	H21	1.089651
C6	H22	1.089427
C7	C10	1.510464
C7	H23	1.094856
C8	C13	1.397584
C8	C12	1.390838
C9	H26	1.090332
C9	H25	1.090139
C9	H24	1.088548
C10	C14	1.391143
C10	C15	1.388121
C11	H28	1.095143
C11	H27	1.089731
C11	H29	1.089500
C12	C16	1.385324
C12	H30	1.081816
C13	H31	1.083620
C14	C17	1.384519
C14	H32	1.084624
C15	C18	1.387136
C15	H33	1.080481
C16	C19	1.384105
C16	H34	1.081575
C17	C20	1.385905
C17	H35	1.081239
C18	C20	1.384490
C18	H36	1.081493
C19	H37	1.084436

Total SCF energy

	Value	Units
Total Energy	-1264.86914980	Eh
Nuclear Repulsion	1630.84757079	Eh
Electronic Energy	-2895.71672059	Eh
One Electron Energy	-4966.66771428	Eh
Two Electron Energy	2070.95099369	Eh
Potential Energy	-2525.54446954	Eh
Kinetic Energy	1260.67531974	Eh
Virial Ratio	2.00332665
Dispersion correction	-0.019121466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.01966	-25.07209	0.94757
y	2.02312	-2.08234	-0.05922
z	-6.71931	5.67632	-1.04300
μ [Debye]			3.58496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.8691498	Eh
Final Single Point Energy	-1264.88827127
Nuclear Repulsion	1630.84757079	Eh
Dispersion correction	-0.019121466	Eh

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