pyrisoxazole_RS_CONF15_water

Title:	pyrisoxazole_RS_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434222
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_CONF15_water
Cl	-4.985428	-2.844137	-0.583946
O	1.567473	-1.321606	-0.635504
N	1.889007	0.017641	-0.944469
N	1.441462	4.227590	1.278738
C	2.077096	0.610315	0.395744
C	0.908281	0.012091	1.193492
C	0.746911	-1.364981	0.537666
C	2.104225	2.117924	0.338281
C	3.411720	0.133188	0.976359
C	-0.684063	-1.735393	0.227088
C	0.791665	0.600159	-1.708415
C	2.903517	2.787622	-0.585759
C	1.406451	2.899012	1.250676
C	-1.059210	-2.270349	-0.999814
C	-1.660464	-1.571862	1.207280
C	2.940132	4.170156	-0.574793
C	-2.379831	-2.612989	-1.255500
C	-2.982356	-1.911283	0.969147
C	2.189855	4.845656	0.375081
C	-3.332544	-2.427460	-0.268616
H	1.122928	-0.059389	2.258228
H	-0.002122	0.602597	1.080453
H	1.172048	-2.145541	1.176678
H	3.558813	0.564766	1.966135
H	4.246453	0.443455	0.347672
H	3.453645	-0.951091	1.080233
H	0.578609	-0.046244	-2.556179
H	1.104427	1.560765	-2.110870
H	-0.137365	0.754643	-1.150940
H	3.487716	2.238931	-1.313497
H	0.789891	2.435313	2.011371
H	-0.326207	-2.420355	-1.780043
H	-1.396907	-1.167753	2.176962
H	3.541402	4.718944	-1.286098
H	-2.656060	-3.018641	-2.219124
H	-3.726793	-1.768698	1.740271
H	2.196629	5.928486	0.409043

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	1.733516
O2	N3	1.411533
O2	C7	1.432317
N3	C5	1.477434
N3	C11	1.458458
N4	C19	1.326157
N4	C13	1.329335
C5	C8	1.508948
C5	C9	1.531661
C5	C6	1.536360
C6	H22	1.091013
C6	C7	1.533778
C6	H21	1.088506
C7	C10	1.510414
C7	H23	1.094693
C8	C12	1.393274
C8	C13	1.389047
C9	H26	1.090050
C9	H24	1.089749
C9	H25	1.090088
C10	C15	1.393154
C10	C14	1.390037
C11	H28	1.087453
C11	H29	1.094413
C11	H27	1.087168
C12	H30	1.082568
C12	C16	1.383062
C13	H31	1.083430
C14	H32	1.080996
C14	C17	1.388098
C15	H33	1.083074
C15	C18	1.385393
C16	C19	1.386173
C16	H34	1.081041
C17	H35	1.081401
C17	C20	1.384205
C18	H36	1.081272
C18	C20	1.386047
C19	H37	1.083384

Solvation input


CPCM Dielectric	-0.02572818Eh
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	-1264.88426601	Eh
Nuclear Repulsion	1631.67852979	Eh
Electronic Energy	-2896.56279581	Eh
One Electron Energy	-4968.42311537	Eh
Two Electron Energy	2071.86031957	Eh
Potential Energy	-2525.54308891	Eh
Kinetic Energy	1260.65882290	Eh
Virial Ratio	2.00335177
Dispersion correction	-0.019367544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.64912	-21.72960	0.91952
y	11.18721	-10.84390	0.34331
z	2.46221	-2.21021	0.25200
μ [Debye]			2.57573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88426601	Eh
Final Single Point Energy	-1264.90363356
CPCM Dielectric	-0.02572818	Eh
Nuclear Repulsion	1631.67852979	Eh
Dispersion correction	-0.019367544	Eh

Report data

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