pyrisoxazole_RS_CONF27_gas

Title:	pyrisoxazole_RS_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434255
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrisoxazole_RS_CONF27_gas
Cl	-5.030556	-2.134301	-0.419882
O	1.682451	-1.571135	-0.494689
N	1.823410	-0.202959	-0.848896
N	0.415613	3.642847	-0.503290
C	2.193075	0.452582	0.416159
C	1.175918	-0.224160	1.359176
C	0.865302	-1.564060	0.650684
C	1.924258	1.936479	0.267554
C	3.620851	0.144778	0.873697
C	-0.602673	-1.723908	0.340625
C	2.778381	-0.131953	-1.924688
C	2.785370	2.919143	0.732931
C	0.746245	2.372984	-0.345942
C	-1.450065	-2.228147	1.320195
C	-1.147085	-1.357250	-0.884689
C	2.447097	4.255711	0.576297
C	-2.811893	-2.356428	1.099362
C	-2.507230	-1.481686	-1.120884
C	1.252739	4.565873	-0.048398
C	-3.333953	-1.978783	-0.126615
H	1.591298	-0.366873	2.356920
H	0.273637	0.376050	1.467160
H	1.188700	-2.412893	1.260211
H	3.787141	0.496731	1.891903
H	4.373641	0.609258	0.235683
H	3.799784	-0.930258	0.870303
H	2.352942	-0.593673	-2.814661
H	3.737326	-0.615698	-1.708858
H	2.956037	0.919519	-2.148005
H	3.717608	2.661092	1.217386
H	0.042432	1.644220	-0.732755
H	-1.045224	-2.533483	2.278711
H	-0.511870	-0.961555	-1.664666
H	3.100583	5.040295	0.932800
H	-3.458764	-2.752525	1.869841
H	-2.922399	-1.192496	-2.076600
H	0.954238	5.598844	-0.189230

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	1.728772
O2	N3	1.420295
O2	C7	1.407005
N3	C11	1.440257
N3	C5	1.471989
N4	C13	1.321601
N4	C19	1.326531
C5	C9	1.530565
C5	C8	1.515354
C5	C6	1.543331
C6	H22	1.089047
C6	C7	1.547183
C6	H21	1.090138
C7	H23	1.093904
C7	C10	1.508853
C8	C12	1.386982
C8	C13	1.398080
C9	H24	1.090076
C9	H26	1.089831
C9	H25	1.090640
C10	C15	1.390042
C10	C14	1.389924
C11	H28	1.095521
C11	H27	1.089144
C11	H29	1.089507
C12	C16	1.387579
C12	H30	1.081829
C13	H31	1.084469
C14	H32	1.084380
C14	C17	1.385568
C15	H33	1.080943
C15	C18	1.386098
C16	H34	1.081532
C16	C19	1.383089
C17	H35	1.081190
C17	C20	1.384984
C18	C20	1.385333
C18	H36	1.081383
C19	H37	1.084419

Total SCF energy

	Value	Units
Total Energy	-1264.87069804	Eh
Nuclear Repulsion	1640.32943134	Eh
Electronic Energy	-2905.20012938	Eh
One Electron Energy	-4985.76561316	Eh
Two Electron Energy	2080.56548378	Eh
Potential Energy	-2525.54929074	Eh
Kinetic Energy	1260.67859269	Eh
Virial Ratio	2.00332528
Dispersion correction	-0.019180306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.27775	-27.57585	1.70190
y	7.75862	-7.60841	0.15021
z	3.42738	-2.58208	0.84530
μ [Debye]			4.84516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87069804	Eh
Final Single Point Energy	-1264.88987835
Nuclear Repulsion	1640.32943134	Eh
Dispersion correction	-0.019180306	Eh

Report data

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