pyrisoxazole_RS_CONF7_gas

Title:	pyrisoxazole_RS_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212756
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_gas
Cl	-4.912910	-1.220218	0.023607
O	1.673580	-1.127287	-1.108322
N	2.822311	-0.398105	-0.773349
N	-0.034706	3.062427	0.946851
C	2.456197	0.253531	0.485092
C	1.704994	-0.867077	1.228719
C	1.084222	-1.669144	0.073776
C	1.550864	1.435214	0.163211
C	3.668509	0.769611	1.253579
C	-0.415431	-1.560606	-0.005598
C	3.965122	-1.289157	-0.730439
C	1.534439	2.028049	-1.092457
C	0.747236	2.013169	1.141797
C	-1.192291	-2.440852	0.739683
C	-1.055233	-0.582598	-0.757846
C	0.715204	3.123419	-1.311977
C	-2.573572	-2.343873	0.759581
C	-2.437207	-0.476548	-0.751397
C	-0.053727	3.601254	-0.262672
C	-3.189613	-1.354384	0.010691
H	2.412145	-1.478285	1.793729
H	0.957519	-0.509845	1.933987
H	1.349860	-2.730136	0.169232
H	3.338014	1.292091	2.150410
H	4.238060	1.480101	0.653875
H	4.332932	-0.034903	1.569642
H	4.872142	-0.697788	-0.616895
H	4.028789	-1.803597	-1.687018
H	3.944472	-2.044642	0.066622
H	2.147730	1.623890	-1.886134
H	0.730476	1.606126	2.148748
H	-0.714675	-3.222183	1.320179
H	-0.480656	0.108123	-1.357448
H	0.673411	3.600579	-2.281831
H	-3.164875	-3.033644	1.345739
H	-2.925080	0.290236	-1.337116
H	-0.708966	4.454275	-0.400299

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	1.728560
O2	C7	1.427693
O2	N3	1.401248
N3	C5	1.463674
N3	C11	1.449770
N4	C19	1.324252
N4	C13	1.323019
C5	C6	1.540470
C5	C9	1.525323
C5	C8	1.523027
C6	C7	1.537063
C6	H21	1.092188
C6	H22	1.087997
C7	C10	1.505669
C7	H23	1.097898
C8	C13	1.391934
C8	C12	1.388678
C9	H25	1.090334
C9	H26	1.090228
C9	H24	1.089274
C10	C14	1.390607
C10	C15	1.389864
C11	H29	1.098403
C11	H27	1.088712
C11	H28	1.088001
C12	C16	1.385341
C12	H30	1.081385
C13	H31	1.086239
C14	C17	1.384824
C14	H32	1.084237
C15	C18	1.386052
C15	H33	1.080165
C16	C19	1.385865
C16	H34	1.081686
C17	C20	1.385435
C17	H35	1.081205
C18	C20	1.384734
C18	H36	1.081224
C19	H37	1.084400

Total SCF energy

	Value	Units
Total Energy	-1264.87060844	Eh
Nuclear Repulsion	1685.49313098	Eh
Electronic Energy	-2950.36373943	Eh
One Electron Energy	-5076.14332115	Eh
Two Electron Energy	2125.77958172	Eh
Potential Energy	-2525.55712174	Eh
Kinetic Energy	1260.68651330	Eh
Virial Ratio	2.00331890
Dispersion correction	-0.020503382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.36813	-28.75253	1.61560
y	1.48573	-2.02081	-0.53507
z	3.29209	-3.06292	0.22917
μ [Debye]			4.36493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87060844	Eh
Final Single Point Energy	-1264.89111183
Nuclear Repulsion	1685.49313098	Eh
Dispersion correction	-0.020503382	Eh

Report data

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