propisochlor_CONF12_gas

Title:	propisochlor_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366261
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_CONF12_gas
Cl	1.983377	1.516145	2.238724
O	-2.320637	-0.206535	-1.023054
O	-1.110996	2.267115	0.912883
N	-0.324355	0.265989	0.192612
C	0.773429	-0.510799	-0.284509
C	1.367361	-1.456377	0.554568
C	1.220154	-0.320143	-1.599816
C	-1.648489	-0.338638	0.184758
C	0.887123	-1.733318	1.954231
C	2.442344	-2.192783	0.062008
C	-3.344971	0.783596	-1.087195
C	2.297551	-1.071876	-2.048656
C	-0.178102	1.557449	0.608570
C	2.909150	-2.002366	-1.223460
C	0.558472	0.665434	-2.518305
C	0.218170	-3.101323	2.082834
C	-3.504562	1.167118	-2.545980
C	-4.642307	0.240242	-0.506635
C	1.242963	2.091407	0.718595
H	-2.214286	0.076422	1.023154
H	-1.503515	-1.404934	0.362168
H	1.742507	-1.686587	2.631958
H	0.204160	-0.954883	2.290948
H	2.922950	-2.918791	0.707011
H	-3.041270	1.667783	-0.518383
H	2.657717	-0.929463	-3.059823
H	3.750679	-2.577438	-1.586892
H	0.575800	1.685398	-2.128104
H	1.057710	0.684105	-3.485568
H	-0.486391	0.406799	-2.679005
H	-0.649453	-3.189017	1.428387
H	-0.118280	-3.271765	3.105544
H	0.901894	-3.908883	1.820623
H	-3.769163	0.300261	-3.153459
H	-4.295252	1.909041	-2.657919
H	-2.586558	1.597991	-2.945871
H	-4.980678	-0.635502	-1.062634
H	-5.427544	0.995886	-0.551517
H	-4.531124	-0.045437	0.540731
H	1.193876	3.175756	0.766621
H	1.895817	1.788115	-0.095833

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	1.786038
O2	C8	1.388540
O2	C11	1.426090
O3	C13	1.211001
N4	C8	1.455667
N4	C13	1.364654
N4	C5	1.426946
C5	C7	1.402122
C5	C6	1.396755
C6	C10	1.393017
C6	C9	1.505451
C7	C15	1.500935
C7	C12	1.388288
C8	H21	1.090632
C8	H20	1.093302
C9	H23	1.088934
C9	C16	1.528226
C9	H22	1.092328
C10	H24	1.083558
C10	C14	1.380795
C11	H25	1.094335
C11	C17	1.516777
C11	C18	1.521632
C12	H26	1.082802
C12	C14	1.385934
C13	C19	1.522052
C14	H27	1.082110
C15	H29	1.088662
C15	H28	1.092192
C15	H30	1.088327
C16	H33	1.090131
C16	H31	1.090303
C16	H32	1.090039
C17	H34	1.091094
C17	H36	1.090090
C17	H35	1.090032
C18	H37	1.091127
C18	H39	1.091306
C18	H38	1.090692
C19	H41	1.086967
C19	H40	1.086521

Total SCF energy

	Value	Units
Total Energy	-1250.34792299	Eh
Nuclear Repulsion	1698.71604367	Eh
Electronic Energy	-2949.06396665	Eh
One Electron Energy	-5084.85279193	Eh
Two Electron Energy	2135.78882528	Eh
Potential Energy	-2496.44231837	Eh
Kinetic Energy	1246.09439538	Eh
Virial Ratio	2.00341349
Dispersion correction	-0.023402719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.46586	18.73591	0.27005
y	-9.36411	8.75901	-0.60510
z	-11.89494	11.30813	-0.58681
μ [Debye]			2.24977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34792299	Eh
Final Single Point Energy	-1250.37132571
Nuclear Repulsion	1698.71604367	Eh
Dispersion correction	-0.023402719	Eh

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