pyrisoxazole_RS_CONF11_gas

Title:	pyrisoxazole_RS_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212782
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_CONF11_gas
Cl	-4.774317	-0.685038	0.001157
O	1.793721	-1.211641	-1.143814
N	2.868270	-0.384348	-0.772229
N	0.538778	2.929242	-1.206936
C	2.460050	0.164224	0.521767
C	1.829311	-1.062663	1.198097
C	1.151267	-1.751436	0.010184
C	1.434202	1.262921	0.271606
C	3.628154	0.748543	1.307666
C	-0.336446	-1.496321	-0.053272
C	4.090343	-1.161793	-0.792322
C	0.516587	1.643351	1.241413
C	1.402271	1.961749	-0.932836
C	-1.156336	-2.075039	0.910596
C	-0.917980	-0.685848	-1.019042
C	-0.391698	2.650354	0.966771
C	-2.519279	-1.834114	0.936396
C	-2.281817	-0.434837	-1.005922
C	-0.344802	3.257648	-0.277654
C	-3.074870	-1.004725	-0.025185
H	2.612791	-1.691947	1.625853
H	1.134575	-0.829125	2.001969
H	1.320435	-2.834959	0.045848
H	4.357214	-0.010657	1.592035
H	3.257967	1.208759	2.223109
H	4.135363	1.525517	0.735039
H	4.194121	-1.602047	-1.781876
H	4.150101	-1.969466	-0.050035
H	4.937279	-0.493707	-0.643905
H	0.489088	1.153824	2.207161
H	2.103565	1.706625	-1.717549
H	-0.727898	-2.726478	1.664531
H	-0.309201	-0.233947	-1.788334
H	-1.128278	2.952280	1.698429
H	-3.143597	-2.287085	1.694299
H	-2.720965	0.207667	-1.756526
H	-1.046018	4.044468	-0.533733

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	1.729455
O2	C7	1.426828
O2	N3	1.406110
N3	C5	1.463557
N3	C11	1.448546
N4	C13	1.325441
N4	C19	1.323680
C5	C6	1.536394
C5	C9	1.524314
C5	C8	1.523837
C6	C7	1.531434
C6	H21	1.092160
C6	H22	1.087846
C7	C10	1.510761
C7	H23	1.097229
C8	C13	1.392861
C8	C12	1.388261
C9	H26	1.090345
C9	H24	1.090311
C9	H25	1.089437
C10	C14	1.391465
C10	C15	1.388438
C11	H28	1.098588
C11	H29	1.088883
C11	H27	1.088031
C12	C16	1.383642
C12	H30	1.083080
C13	H31	1.082902
C14	C17	1.384314
C14	H32	1.084597
C15	C18	1.386806
C15	H33	1.080110
C16	C19	1.385496
C16	H34	1.081218
C17	C20	1.386076
C17	H35	1.081375
C18	C20	1.384034
C18	H36	1.081235
C19	H37	1.084604

Total SCF energy

	Value	Units
Total Energy	-1264.86856215	Eh
Nuclear Repulsion	1712.24769540	Eh
Electronic Energy	-2977.11625755	Eh
One Electron Energy	-5129.70897239	Eh
Two Electron Energy	2152.59271485	Eh
Potential Energy	-2525.55652762	Eh
Kinetic Energy	1260.68796547	Eh
Virial Ratio	2.00331612
Dispersion correction	-0.021580356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.76749	-27.61424	1.15326
y	-0.45656	-0.21347	-0.67003
z	6.71912	-5.19782	1.52130
μ [Debye]			5.14254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.86856215	Eh
Final Single Point Energy	-1264.89014251
Nuclear Repulsion	1712.2476954	Eh
Dispersion correction	-0.021580356	Eh

Report data

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