pyrisoxazole_RS_CONF1_gas

Title:	pyrisoxazole_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212784
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_CONF1_gas
Cl	-4.896059	-1.244490	0.097479
O	1.687020	-1.196207	-1.070896
N	2.821153	-0.429732	-0.768794
N	-0.126110	3.006826	0.838638
C	2.447190	0.259046	0.467076
C	1.729265	-0.851907	1.255208
C	1.102441	-1.693473	0.132854
C	1.507125	1.402560	0.108002
C	3.651352	0.833795	1.206017
C	-0.398237	-1.584805	0.059576
C	3.982659	-1.294471	-0.701179
C	1.464290	1.945286	-1.169574
C	0.691469	1.992452	1.069158
C	-1.045789	-0.683594	-0.776231
C	-1.167622	-2.388780	0.893970
C	0.607139	3.002656	-1.426460
C	-2.428069	-0.577468	-0.766881
C	-2.548404	-2.290241	0.917765
C	-0.171550	3.495378	-0.391230
C	-3.172584	-1.377838	0.082539
H	2.457068	-1.435459	1.823329
H	0.988725	-0.488276	1.964375
H	1.366798	-2.750865	0.263999
H	3.313717	1.388326	2.080661
H	4.202567	1.528681	0.571844
H	4.334077	0.058045	1.553542
H	4.877154	-0.680984	-0.607353
H	4.055949	-1.836007	-1.642030
H	3.978837	-2.026284	0.117867
H	2.085677	1.530276	-1.951255
H	0.693884	1.625475	2.091641
H	-0.478247	-0.053471	-1.444912
H	-0.683733	-3.110036	1.542889
H	0.543522	3.439111	-2.414204
H	-2.921732	0.130291	-1.418258
H	-3.133582	-2.920343	1.573039
H	-0.856912	4.319070	-0.557987

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	1.728691
O2	C7	1.427592
O2	N3	1.401787
N3	C5	1.463434
N3	C11	1.449635
N4	C19	1.324131
N4	C13	1.323076
C5	C6	1.539735
C5	C9	1.525246
C5	C8	1.523247
C6	C7	1.536496
C6	H21	1.092242
C6	H22	1.087908
C7	C10	1.506391
C7	H23	1.097798
C8	C13	1.391793
C8	C12	1.388736
C9	H25	1.090358
C9	H26	1.090264
C9	H24	1.089268
C10	C15	1.390878
C10	C14	1.389273
C11	H29	1.098363
C11	H27	1.088711
C11	H28	1.088041
C12	C16	1.385182
C12	H30	1.081379
C13	H31	1.086347
C14	C17	1.386380
C14	H32	1.079951
C15	C18	1.384498
C15	H33	1.084184
C16	C19	1.385941
C16	H34	1.081748
C17	C20	1.384344
C17	H35	1.081165
C18	C20	1.385526
C18	H36	1.081132
C19	H37	1.084434

Total SCF energy

	Value	Units
Total Energy	-1264.87042699	Eh
Nuclear Repulsion	1689.00005438	Eh
Electronic Energy	-2953.87048137	Eh
One Electron Energy	-5083.17885315	Eh
Two Electron Energy	2129.30837178	Eh
Potential Energy	-2525.55799654	Eh
Kinetic Energy	1260.68756955	Eh
Virial Ratio	2.00331792
Dispersion correction	-0.020620916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.34329	-28.71386	1.62943
y	1.79072	-2.29369	-0.50296
z	3.05926	-2.82043	0.23883
μ [Debye]			4.37680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87042699	Eh
Final Single Point Energy	-1264.89104791
Nuclear Repulsion	1689.00005438	Eh
Dispersion correction	-0.020620916	Eh

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