pretilachlor_CONF967_gas

Title:	pretilachlor_CONF967_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366456
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF967_gas
Cl	-1.448282	-3.002077	1.057968
O	2.258689	0.307325	-1.347725
O	0.907936	-1.373682	2.290710
N	0.224803	0.272367	0.908540
C	-0.812729	1.002325	0.254772
C	-1.283677	0.603551	-1.002337
C	-1.315779	2.145935	0.890709
C	1.581619	0.812779	0.879984
C	-0.779807	-0.621466	-1.722449
C	-0.880275	2.564708	2.270954
C	2.552555	0.052362	-0.001514
C	-2.261946	1.387006	-1.610356
C	-2.288597	2.897705	0.244325
C	0.014454	-0.827364	1.681972
C	-2.759169	2.523658	-1.001583
C	-1.887791	-1.529116	-2.249894
C	-1.792113	2.008183	3.362505
C	2.801164	-0.618332	-2.252074
C	-1.405336	-1.367201	1.769990
C	4.315585	-0.553969	-2.397437
C	4.807588	-1.521719	-3.465028
H	1.522663	1.845791	0.536077
H	1.982324	0.823831	1.895452
H	-0.127899	-1.204414	-1.075462
H	-0.152142	-0.293880	-2.554633
H	0.147280	2.265521	2.475212
H	-0.890764	3.655787	2.324331
H	3.566245	0.388903	0.258582
H	2.506861	-1.019686	0.227291
H	-2.635179	1.104781	-2.586407
H	-2.678583	3.786397	0.726438
H	-3.512546	3.119634	-1.499788
H	-2.501052	-1.042309	-3.008068
H	-2.546468	-1.861550	-1.448825
H	-1.456040	-2.418457	-2.708712
H	-1.478603	2.357344	4.346343
H	-1.775482	0.918410	3.382848
H	-2.826021	2.317841	3.209225
H	2.505033	-1.643471	-1.978890
H	2.337251	-0.403200	-3.218826
H	-2.156054	-0.763363	1.268717
H	-1.669138	-1.465904	2.821905
H	4.609060	0.467795	-2.651127
H	4.799398	-0.791015	-1.445824
H	5.891329	-1.480856	-3.567978
H	4.376910	-1.292074	-4.441068
H	4.541191	-2.552086	-3.223783

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	1.783715
O2	C11	1.401302
O2	C18	1.403199
O3	C14	1.211336
N4	C8	1.460757
N4	C14	1.360828
N4	C5	1.427138
C5	C6	1.400406
C5	C7	1.401898
C6	C9	1.507685
C6	C12	1.393018
C7	C10	1.506689
C7	C13	1.389009
C8	H22	1.090349
C8	H23	1.091724
C8	C11	1.515912
C9	H24	1.087844
C9	H25	1.092614
C9	C16	1.526321
C10	H27	1.092434
C10	C17	1.527302
C10	H26	1.089543
C11	H28	1.099308
C11	H29	1.097145
C12	H30	1.082418
C12	C15	1.381960
C13	H31	1.083649
C13	C15	1.383342
C14	C19	1.521504
C15	H32	1.082115
C16	H35	1.089885
C16	H33	1.089907
C16	H34	1.089073
C17	H36	1.090018
C17	H38	1.090114
C17	H37	1.090090
C18	C20	1.522742
C18	H39	1.101469
C18	H40	1.093667
C19	H42	1.088972
C19	H41	1.086035
C20	H43	1.092926
C20	C21	1.522615
C20	H44	1.093542
C21	H47	1.091248
C21	H45	1.089387
C21	H46	1.091272

Total SCF energy

	Value	Units
Total Energy	-1328.97056532	Eh
Nuclear Repulsion	1967.43990589	Eh
Electronic Energy	-3296.41047121	Eh
One Electron Energy	-5726.08385401	Eh
Two Electron Energy	2429.67338280	Eh
Potential Energy	-2653.26687226	Eh
Kinetic Energy	1324.29630694	Eh
Virial Ratio	2.00352962
Dispersion correction	-0.027131050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.73959	-13.92076	-0.18117
y	9.07087	-7.90035	1.17053
z	-12.67934	12.15981	-0.51953
μ [Debye]			3.28755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97056532	Eh
Final Single Point Energy	-1328.99769637
Nuclear Repulsion	1967.43990589	Eh
Dispersion correction	-0.027131050	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License