pyrisoxazole_RS_CONF14_water

Title:	pyrisoxazole_RS_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212719
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_CONF14_water
Cl	-4.966946	-1.271762	-0.153226
O	1.609740	-0.918747	-1.199120
N	2.814209	-0.290388	-0.825976
N	0.198630	3.163869	1.295858
C	2.489812	0.270268	0.490797
C	1.676576	-0.861915	1.149996
C	1.040883	-1.569031	-0.055406
C	1.646222	1.522294	0.292916
C	3.732442	0.642976	1.290514
C	-0.458362	-1.475320	-0.125575
C	3.884606	-1.275525	-0.833247
C	1.572382	2.203193	-0.915169
C	0.938545	2.064638	1.362004
C	-1.221827	-2.524964	0.374590
C	-1.114747	-0.361669	-0.642676
C	0.796035	3.348585	-1.003064
C	-2.607341	-2.471192	0.378085
C	-2.499784	-0.294823	-0.653420
C	0.126586	3.787978	0.124940
C	-3.235651	-1.350847	-0.139929
H	2.340829	-1.541076	1.685692
H	0.938607	-0.509395	1.867301
H	1.319963	-2.628644	-0.053809
H	3.437723	1.094756	2.237269
H	4.345863	1.370190	0.757437
H	4.345945	-0.226052	1.525869
H	4.835028	-0.769025	-0.678271
H	3.924707	-1.734759	-1.819248
H	3.795175	-2.071486	-0.085469
H	2.105438	1.842461	-1.782866
H	0.972899	1.588872	2.336465
H	-0.732729	-3.407195	0.769229
H	-0.556192	0.471060	-1.046477
H	0.711399	3.892088	-1.933937
H	-3.183281	-3.297680	0.770966
H	-2.996149	0.574715	-1.062314
H	-0.488767	4.678897	0.086204

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	1.733151
O2	C7	1.433370
O2	N3	1.408835
N3	C5	1.467467
N3	C11	1.454750
N4	C19	1.328816
N4	C13	1.326710
C5	C6	1.541990
C5	C9	1.524004
C5	C8	1.522619
C6	C7	1.535289
C6	H21	1.090625
C6	H22	1.087840
C7	C10	1.503809
C7	H23	1.095750
C8	C13	1.392082
C8	C12	1.388721
C9	H25	1.090549
C9	H24	1.089637
C9	H26	1.089490
C10	C15	1.392283
C10	C14	1.390970
C11	H29	1.095775
C11	H28	1.088440
C11	H27	1.088054
C12	C16	1.386493
C12	H30	1.080358
C13	H31	1.084946
C14	C17	1.386561
C14	H32	1.083184
C15	C18	1.386691
C15	H33	1.080961
C16	C19	1.383337
C16	H34	1.081242
C17	C20	1.385022
C17	H35	1.081270
C18	C20	1.385771
C18	H36	1.081512
C19	H37	1.083465

Solvation input


CPCM Dielectric	-0.02619915Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1264.88583339	Eh
Nuclear Repulsion	1676.73570829	Eh
Electronic Energy	-2941.62154167	Eh
One Electron Energy	-5059.21683134	Eh
Two Electron Energy	2117.59528967	Eh
Potential Energy	-2525.55365542	Eh
Kinetic Energy	1260.66782203	Eh
Virial Ratio	2.00334585
Dispersion correction	-0.020182005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.34926	-28.22016	2.12910
y	1.09581	-2.14901	-1.05320
z	3.60828	-3.17587	0.43241
μ [Debye]			6.13689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88583339	Eh
Final Single Point Energy	-1264.90601539
CPCM Dielectric	-0.02619915	Eh
Nuclear Repulsion	1676.73570829	Eh
Dispersion correction	-0.020182005	Eh

Report data

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