pyrisoxazole_RR_CONF4_water

Title:	pyrisoxazole_RR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434268
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_RR_CONF4_water
Cl	-5.842512	-1.377297	0.200275
O	0.045801	1.501051	-1.101954
N	1.433178	1.264261	-1.171453
N	5.313453	-0.390475	-0.707772
C	1.599229	0.078366	-0.305306
C	0.677522	0.394869	0.882272
C	-0.421943	1.243301	0.225625
C	3.046782	-0.149928	0.059163
C	1.102924	-1.165671	-1.048420
C	-1.776759	0.586027	0.170018
C	2.119635	2.460200	-0.697793
C	3.454831	-0.454979	1.350033
C	4.029552	-0.148358	-0.929981
C	-2.429677	0.313299	1.370474
C	-2.410019	0.252351	-1.021100
C	4.794352	-0.718885	1.595734
C	-3.674954	-0.290948	1.391339
C	-3.661182	-0.351629	-1.017163
C	5.684036	-0.668995	0.538796
C	-4.282903	-0.620355	0.189017
H	0.290849	-0.504817	1.358648
H	1.189079	0.976600	1.649154
H	-0.527661	2.190861	0.766596
H	1.686388	-1.341308	-1.952379
H	0.054503	-1.089500	-1.335118
H	1.204693	-2.042123	-0.408549
H	1.766086	3.311282	-1.276530
H	3.186456	2.367898	-0.887777
H	1.984349	2.686382	0.365539
H	2.745472	-0.495852	2.165936
H	3.763917	0.066595	-1.959178
H	-1.962431	0.574204	2.312578
H	-1.939925	0.454111	-1.973131
H	5.140408	-0.959556	2.591194
H	-4.162631	-0.498744	2.333754
H	-4.139019	-0.606886	-1.953109
H	6.737046	-0.866253	0.699329

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	1.733629
O2	C7	1.430974
O2	N3	1.409154
N3	C5	1.477880
N3	C11	1.458028
N4	C19	1.329976
N4	C13	1.325292
C5	C8	1.510088
C5	C9	1.531720
C5	C6	1.536248
C6	H22	1.090050
C6	C7	1.536179
C6	H21	1.088983
C7	H23	1.096219
C7	C10	1.506860
C8	C13	1.394362
C8	C12	1.387770
C9	H25	1.089580
C9	H24	1.090147
C9	H26	1.089936
C10	C15	1.389647
C10	C14	1.393477
C11	H28	1.087530
C11	H29	1.095507
C11	H27	1.088244
C12	C16	1.387203
C12	H30	1.081924
C13	H31	1.084441
C14	H32	1.083490
C14	C17	1.384292
C15	H33	1.080768
C15	C18	1.389322
C16	H34	1.081026
C16	C19	1.382442
C17	C20	1.386971
C17	H35	1.081274
C18	C20	1.383337
C18	H36	1.081425
C19	H37	1.083287

Solvation input


CPCM Dielectric	-0.02676419Eh
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	-1264.88431891	Eh
Nuclear Repulsion	1621.12190643	Eh
Electronic Energy	-2886.00622534	Eh
One Electron Energy	-4947.31483199	Eh
Two Electron Energy	2061.30860665	Eh
Potential Energy	-2525.53680103	Eh
Kinetic Energy	1260.65248211	Eh
Virial Ratio	2.00335686
Dispersion correction	-0.018998839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.86771	-23.39963	0.46808
y	5.79721	-5.59705	0.20016
z	2.11160	0.18416	2.29576
μ [Debye]			5.97711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88431891	Eh
Final Single Point Energy	-1264.90331775
CPCM Dielectric	-0.02676419	Eh
Nuclear Repulsion	1621.12190643	Eh
Dispersion correction	-0.018998839	Eh

Report data

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