pretilachlor_CONF35_gas

Title:	pretilachlor_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366565
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_CONF35_gas
Cl	-2.778261	-1.974729	1.327565
O	2.594575	0.331349	-0.788565
O	0.541966	-3.061542	1.451871
N	0.205338	-1.205164	0.200876
C	-0.374304	0.091434	0.074250
C	-1.371441	0.300461	-0.885281
C	0.073407	1.137951	0.894556
C	1.162965	-1.646180	-0.803639
C	-1.881649	-0.788245	-1.793077
C	1.166086	0.979080	1.922725
C	2.559294	-1.061418	-0.646818
C	-1.916436	1.574239	-1.011485
C	-0.503563	2.392634	0.735950
C	-0.068379	-2.035415	1.246331
C	-1.490166	2.614982	-0.208161
C	-1.498146	-0.569238	-3.255736
C	0.748880	1.367663	3.339280
C	2.540369	0.802450	-2.112797
C	-1.227410	-1.646852	2.152305
C	2.023966	2.227703	-2.129652
C	2.861733	3.198015	-1.310649
H	1.232263	-2.732280	-0.756228
H	0.761957	-1.398599	-1.787804
H	-2.970620	-0.821613	-1.711817
H	-1.537065	-1.765728	-1.459350
H	1.550091	-0.039251	1.932368
H	2.010685	1.600326	1.616064
H	2.942304	-1.294784	0.348850
H	3.224443	-1.558614	-1.368751
H	-2.698569	1.744427	-1.742044
H	-0.162066	3.215066	1.352764
H	-1.925719	3.599742	-0.315895
H	-1.900582	0.367417	-3.641775
H	-1.880940	-1.376191	-3.880707
H	-0.415987	-0.531857	-3.389807
H	1.584847	1.241384	4.027470
H	-0.072618	0.753151	3.709041
H	0.427941	2.407255	3.404509
H	3.539860	0.751332	-2.570631
H	1.879291	0.184532	-2.735801
H	-1.232205	-0.599292	2.439271
H	-1.186562	-2.270207	3.041197
H	1.996528	2.554384	-3.173015
H	0.990025	2.235999	-1.776388
H	2.462764	4.209850	-1.382160
H	3.896077	3.225781	-1.658119
H	2.874821	2.922927	-0.256925

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	1.786851
O2	C18	1.406579
O2	C11	1.400406
O3	C14	1.211488
N4	C14	1.362796
N4	C5	1.425898
N4	C8	1.456226
C5	C7	1.403048
C5	C6	1.399526
C6	C12	1.391207
C6	C9	1.506548
C7	C13	1.390065
C7	C10	1.508747
C8	H23	1.091185
C8	H22	1.089341
C8	C11	1.521931
C9	H24	1.092508
C9	C16	1.527878
C9	H25	1.088846
C10	C17	1.526986
C10	H27	1.092399
C10	H26	1.088371
C11	H28	1.092022
C11	H29	1.100370
C12	C15	1.382093
C12	H30	1.083703
C13	C15	1.383535
C13	H31	1.083270
C14	C19	1.521553
C15	H32	1.082158
C16	H35	1.091073
C16	H34	1.090089
C16	H33	1.090093
C17	H38	1.089958
C17	H36	1.090134
C17	H37	1.090508
C18	C20	1.516015
C18	H40	1.098627
C18	H39	1.100549
C19	H42	1.086448
C19	H41	1.086165
C20	C21	1.521225
C20	H43	1.093654
C20	H44	1.092657
C21	H47	1.089118
C21	H45	1.090000
C21	H46	1.091501

Total SCF energy

	Value	Units
Total Energy	-1328.96974782	Eh
Nuclear Repulsion	2048.67960472	Eh
Electronic Energy	-3377.64935254	Eh
One Electron Energy	-5888.47071416	Eh
Two Electron Energy	2510.82136163	Eh
Potential Energy	-2653.28007846	Eh
Kinetic Energy	1324.31033065	Eh
Virial Ratio	2.00351837
Dispersion correction	-0.031110557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.93707	-17.79115	0.14593
y	18.67780	-17.54099	1.13681
z	-13.01191	12.29354	-0.71837
μ [Debye]			3.43818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96974782	Eh
Final Single Point Energy	-1329.00085838
Nuclear Repulsion	2048.67960472	Eh
Dispersion correction	-0.031110557	Eh

Report data

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