pyrisoxazole_RR_CONF4_gas

Title:	pyrisoxazole_RR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212806
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_RR_CONF4_gas
Cl	-5.852911	-1.359752	0.170749
O	0.050135	1.474762	-1.094427
N	1.431545	1.247995	-1.146011
N	5.308648	-0.384670	-0.718398
C	1.602734	0.069641	-0.280902
C	0.669742	0.382967	0.902019
C	-0.422214	1.235504	0.229973
C	3.052422	-0.152522	0.076115
C	1.107673	-1.174716	-1.029735
C	-1.781592	0.586350	0.174830
C	2.113017	2.456401	-0.708715
C	3.479236	-0.453312	1.360500
C	4.025620	-0.146916	-0.925702
C	-2.443248	0.309551	1.367873
C	-2.410736	0.265392	-1.021168
C	4.822378	-0.713192	1.589743
C	-3.690687	-0.288890	1.378005
C	-3.662585	-0.333777	-1.026106
C	5.697242	-0.662616	0.518870
C	-4.295485	-0.610529	0.172601
H	0.270256	-0.517339	1.368700
H	1.179629	0.958699	1.676506
H	-0.524639	2.190479	0.762747
H	1.671882	-1.315835	-1.950746
H	0.051868	-1.110473	-1.287492
H	1.245756	-2.059987	-0.408742
H	1.762514	3.280411	-1.326910
H	3.182645	2.353205	-0.875704
H	1.962394	2.725392	0.345286
H	2.777602	-0.495640	2.183693
H	3.740881	0.074319	-1.950076
H	-1.979421	0.563221	2.314405
H	-1.927768	0.481063	-1.963666
H	5.182011	-0.952124	2.581212
H	-4.189840	-0.502038	2.313048
H	-4.141867	-0.581939	-1.963067
H	6.754100	-0.860002	0.659337

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	1.728269
O2	C7	1.426322
O2	N3	1.400849
N3	C5	1.471814
N3	C11	1.454605
N4	C19	1.326307
N4	C13	1.321235
C5	C6	1.538814
C5	C9	1.534360
C5	C8	1.509441
C6	C7	1.539751
C6	H22	1.091459
C6	H21	1.089923
C7	C10	1.507432
C7	H23	1.098324
C8	C13	1.396704
C8	C12	1.386467
C9	H26	1.090139
C9	H24	1.089269
C9	H25	1.088710
C10	C14	1.392034
C10	C15	1.388974
C11	H29	1.098163
C11	H27	1.088122
C11	H28	1.087492
C12	C16	1.387127
C12	H30	1.082464
C13	H31	1.085985
C14	C17	1.383596
C14	H32	1.084162
C15	C18	1.387859
C15	H33	1.080775
C16	C19	1.383732
C16	H34	1.081404
C17	C20	1.386445
C17	H35	1.081153
C18	C20	1.383493
C18	H36	1.081292
C19	H37	1.084270

Total SCF energy

	Value	Units
Total Energy	-1264.86866970	Eh
Nuclear Repulsion	1621.38858119	Eh
Electronic Energy	-2886.25725089	Eh
One Electron Energy	-4947.46992303	Eh
Two Electron Energy	2061.21267214	Eh
Potential Energy	-2525.53789275	Eh
Kinetic Energy	1260.66922305	Eh
Virial Ratio	2.00333112
Dispersion correction	-0.018981833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.89445	-23.52356	0.37089
y	5.77149	-5.60036	0.17113
z	2.15599	-0.80585	1.35015
μ [Debye]			3.58541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.8686697	Eh
Final Single Point Energy	-1264.88765153
Nuclear Repulsion	1621.38858119	Eh
Dispersion correction	-0.018981833	Eh

Report data

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