propisochlor_CONF56_gas

Title:	propisochlor_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366235
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF56_gas
Cl	1.807627	1.341852	2.387902
O	-2.349560	-0.141771	-1.157599
O	-1.158779	2.227147	0.916945
N	-0.395675	0.233912	0.149462
C	0.691429	-0.548868	-0.340176
C	1.198935	-1.588821	0.446242
C	1.197235	-0.280365	-1.618347
C	-1.731564	-0.337434	0.070313
C	0.621039	-1.910590	1.801805
C	2.242471	-2.350712	-0.072526
C	-3.363040	0.858403	-1.217015
C	2.249231	-1.055095	-2.088961
C	-0.233477	1.503066	0.624006
C	2.767750	-2.085458	-1.323386
C	0.622653	0.807439	-2.478448
C	1.639547	-2.370998	2.837417
C	-3.474883	1.293225	-2.665620
C	-4.682932	0.308593	-0.695571
C	1.195811	1.981153	0.835625
H	-2.319172	0.061491	0.901484
H	-1.619692	-1.413194	0.214754
H	0.100338	-1.037391	2.193043
H	-0.143322	-2.686543	1.683609
H	2.654666	-3.162572	0.511511
H	-3.069121	1.719772	-0.608672
H	2.656585	-0.855197	-3.072138
H	3.582141	-2.686419	-1.706174
H	0.717571	1.799045	-2.030295
H	1.130586	0.843551	-3.440832
H	-0.437557	0.640864	-2.659308
H	2.081243	-3.336560	2.592387
H	1.160908	-2.478179	3.810372
H	2.447179	-1.646923	2.939063
H	-4.255252	2.046779	-2.775665
H	-2.541264	1.728501	-3.022588
H	-3.728433	0.450272	-3.310661
H	-5.012809	-0.543875	-1.291592
H	-5.459270	1.073678	-0.737898
H	-4.607544	-0.014208	0.344275
H	1.184834	3.065481	0.908339
H	1.890719	1.670022	0.059969

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	C19	1.786782
O2	C8	1.388514
O2	C11	1.425139
O3	C13	1.210905
N4	C8	1.455095
N4	C13	1.364644
N4	C5	1.426284
C5	C7	1.400591
C5	C6	1.399113
C6	C9	1.508327
C6	C10	1.392324
C7	C15	1.501078
C7	C12	1.388661
C8	H21	1.091164
C8	H20	1.093284
C9	C16	1.523754
C9	H23	1.095592
C9	H22	1.089345
C10	H24	1.081721
C10	C14	1.382363
C11	H25	1.094727
C11	C17	1.516587
C11	C18	1.521943
C12	H26	1.082836
C12	C14	1.384419
C13	C19	1.521911
C14	H27	1.082088
C15	H29	1.088799
C15	H28	1.092306
C15	H30	1.088349
C16	H31	1.089700
C16	H32	1.089598
C16	H33	1.089443
C17	H36	1.091300
C17	H35	1.090200
C17	H34	1.090380
C18	H37	1.091220
C18	H39	1.091404
C18	H38	1.090801
C19	H40	1.086819
C19	H41	1.086896

Total SCF energy

	Value	Units
Total Energy	-1250.34770507	Eh
Nuclear Repulsion	1696.85747574	Eh
Electronic Energy	-2947.20518081	Eh
One Electron Energy	-5081.12903025	Eh
Two Electron Energy	2133.92384944	Eh
Potential Energy	-2496.43901011	Eh
Kinetic Energy	1246.09130504	Eh
Virial Ratio	2.00341580
Dispersion correction	-0.023257657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.22772	15.48805	0.26033
y	-6.91955	6.35086	-0.56868
z	-11.42856	10.82343	-0.60513
μ [Debye]			2.21203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34770507	Eh
Final Single Point Energy	-1250.37096273
Nuclear Repulsion	1696.85747574	Eh
Dispersion correction	-0.023257657	Eh

Report data

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