pyrisoxazole_RS_CONF12_gas

Title:	pyrisoxazole_RS_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212781
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_CONF12_gas
Cl	-4.763893	-0.629981	0.000952
O	1.795608	-1.210975	-1.152571
N	2.868859	-0.382947	-0.777510
N	0.553320	2.949594	-1.178315
C	2.461283	0.157498	0.520224
C	1.833625	-1.074152	1.189871
C	1.151016	-1.753115	-0.000887
C	1.434879	1.257744	0.279210
C	3.628975	0.740982	1.307404
C	-0.335013	-1.486916	-0.061558
C	4.091528	-1.159567	-0.802029
C	0.513554	1.626597	1.249847
C	1.410555	1.973655	-0.915263
C	-1.157608	-2.052469	0.907257
C	-0.911487	-0.676938	-1.030683
C	-0.388048	2.642673	0.986858
C	-2.518059	-1.797849	0.935235
C	-2.272479	-0.412186	-1.015476
C	-0.331189	3.270021	-0.247031
C	-3.067992	-0.968166	-0.029076
H	2.619106	-1.706457	1.609367
H	1.142412	-0.847391	1.998657
H	1.313663	-2.837751	0.028225
H	3.259619	1.189069	2.229160
H	4.127547	1.527609	0.740342
H	4.364923	-0.015681	1.580406
H	4.938455	-0.492043	-0.651704
H	4.194282	-1.595901	-1.793380
H	4.151983	-1.970187	-0.063188
H	0.478707	1.122695	2.207762
H	2.111912	1.724550	-1.701911
H	-0.733695	-2.703659	1.663804
H	-0.299967	-0.235142	-1.803383
H	-1.126306	2.936961	1.719933
H	-3.144711	-2.239796	1.697374
H	-2.707409	0.230548	-1.768196
H	-1.025753	4.065758	-0.493276

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	1.729552
O2	C7	1.426811
O2	N3	1.406474
N3	C5	1.463664
N3	C11	1.448675
N4	C13	1.325332
N4	C19	1.323752
C5	C6	1.536015
C5	C9	1.524339
C5	C8	1.523855
C6	C7	1.531290
C6	H21	1.092139
C6	H22	1.087810
C7	C10	1.510902
C7	H23	1.097149
C8	C13	1.392798
C8	C12	1.388175
C9	H25	1.090374
C9	H26	1.090270
C9	H24	1.089422
C10	C14	1.391084
C10	C15	1.388377
C11	H29	1.098474
C11	H27	1.088793
C11	H28	1.087990
C12	C16	1.383640
C12	H30	1.082928
C13	H31	1.082945
C14	C17	1.384356
C14	H32	1.084488
C15	C18	1.386587
C15	H33	1.079910
C16	C19	1.385381
C16	H34	1.081217
C17	C20	1.385892
C17	H35	1.081141
C18	C20	1.383813
C18	H36	1.081138
C19	H37	1.084552

Total SCF energy

	Value	Units
Total Energy	-1264.86850798	Eh
Nuclear Repulsion	1713.25801966	Eh
Electronic Energy	-2978.12652764	Eh
One Electron Energy	-5131.72977203	Eh
Two Electron Energy	2153.60324439	Eh
Potential Energy	-2525.56156746	Eh
Kinetic Energy	1260.69305948	Eh
Virial Ratio	2.00331203
Dispersion correction	-0.021618212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.73218	-27.58452	1.14766
y	-0.67992	-0.01001	-0.68993
z	6.68630	-5.17306	1.51324
μ [Debye]			5.13608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.86850798	Eh
Final Single Point Energy	-1264.8901262
Nuclear Repulsion	1713.25801966	Eh
Dispersion correction	-0.021618212	Eh

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