pyrisoxazole_RS_CONF6_gas

Title:	pyrisoxazole_RS_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434248
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_CONF6_gas
Cl	-4.845680	-0.914735	-0.053873
O	1.744658	-1.178951	-1.135427
N	2.856041	-0.396743	-0.783114
N	-0.180013	2.845998	1.048188
C	2.468328	0.202517	0.494253
C	1.779373	-0.973577	1.206449
C	1.120030	-1.709626	0.033293
C	1.496185	1.341048	0.212148
C	3.660326	0.756325	1.267549
C	-0.373440	-1.507582	-0.041780
C	4.040697	-1.232125	-0.774305
C	1.438515	1.968649	-1.024898
C	0.665306	1.841491	1.210201
C	-1.182829	-2.160338	0.883187
C	-0.973742	-0.680930	-0.981815
C	0.553306	3.017588	-1.210185
C	-2.555505	-1.983447	0.891046
C	-2.348237	-0.495989	-0.987748
C	-0.239566	3.415577	-0.145663
C	-3.132195	-1.145080	-0.050120
H	2.526391	-1.601536	1.696710
H	1.061830	-0.675254	1.967703
H	1.322395	-2.786366	0.098739
H	4.199324	1.497186	0.676302
H	4.357353	-0.025011	1.571472
H	3.310882	1.253685	2.171452
H	4.918012	-0.602101	-0.637577
H	4.128226	-1.704524	-1.750499
H	4.056530	-2.019574	-0.008966
H	2.071561	1.625212	-1.831516
H	0.679097	1.407029	2.205641
H	-0.737816	-2.821714	1.618383
H	-0.372572	-0.170457	-1.719368
H	0.478197	3.519539	-2.165406
H	-3.171720	-2.493773	1.618458
H	-2.804761	0.154717	-1.720679
H	-0.947292	4.229688	-0.256559

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	1.728902
O2	N3	1.403975
O2	C7	1.427474
N3	C5	1.463250
N3	C11	1.449604
N4	C19	1.324102
N4	C13	1.322818
C5	C8	1.523449
C5	C9	1.524975
C5	C6	1.537881
C6	H22	1.087829
C6	H21	1.092119
C6	C7	1.533883
C7	H23	1.097544
C7	C10	1.508943
C8	C12	1.388341
C8	C13	1.391730
C9	H24	1.090398
C9	H25	1.090276
C9	H26	1.089274
C10	C14	1.391677
C10	C15	1.388302
C11	H29	1.098212
C11	H28	1.088015
C11	H27	1.088718
C12	H30	1.081355
C12	C16	1.384991
C13	H31	1.086208
C14	H32	1.084421
C14	C17	1.384049
C15	H33	1.079802
C15	C18	1.386894
C16	C19	1.385730
C16	H34	1.081685
C17	H35	1.081333
C17	C20	1.386082
C18	C20	1.383855
C18	H36	1.081212
C19	H37	1.084413

Total SCF energy

	Value	Units
Total Energy	-1264.86996765	Eh
Nuclear Repulsion	1698.54508935	Eh
Electronic Energy	-2963.41505701	Eh
One Electron Energy	-5102.34174104	Eh
Two Electron Energy	2138.92668403	Eh
Potential Energy	-2525.55568804	Eh
Kinetic Energy	1260.68572039	Eh
Virial Ratio	2.00331902
Dispersion correction	-0.020924116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.27516	-28.64110	1.63406
y	0.60987	-1.13253	-0.52266
z	3.42394	-3.21084	0.21310
μ [Debye]			4.39425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.86996765	Eh
Final Single Point Energy	-1264.89089177
Nuclear Repulsion	1698.54508935	Eh
Dispersion correction	-0.020924116	Eh

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