pretilachlor_CONF880_gas

Title:	pretilachlor_CONF880_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366467
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_CONF880_gas
Cl	-1.387712	-1.857098	2.645438
O	3.161168	0.181082	-1.033885
O	0.137657	-2.777385	-0.201644
N	-0.341997	-0.575126	-0.329736
C	-1.315460	0.464409	-0.235646
C	-2.295103	0.566166	-1.232359
C	-1.256749	1.385010	0.816199
C	0.864848	-0.320278	-1.111316
C	-2.371080	-0.379175	-2.404216
C	-0.158261	1.387724	1.843059
C	2.160061	-0.501008	-0.327856
C	-3.245724	1.575724	-1.130424
C	-2.230214	2.377193	0.881524
C	-0.595402	-1.852026	0.068689
C	-3.222243	2.472202	-0.077031
C	-3.476896	-1.423793	-2.265369
C	0.923445	2.415409	1.510901
C	4.427786	0.068191	-0.444429
C	-1.830287	-2.079833	0.928074
C	5.438460	0.856332	-1.252995
C	6.827919	0.783851	-0.635130
H	0.881636	-0.955989	-2.000877
H	0.809232	0.713336	-1.452146
H	-1.417919	-0.881130	-2.568873
H	-2.556637	0.210064	-3.305419
H	-0.588520	1.621527	2.819259
H	0.283699	0.398121	1.942682
H	2.045436	-0.090287	0.685367
H	2.401140	-1.564167	-0.220040
H	-4.009158	1.661823	-1.894909
H	-2.202678	3.086711	1.700096
H	-3.970661	3.250801	-0.009637
H	-3.544332	-2.035078	-3.165114
H	-4.448566	-0.955726	-2.106216
H	-3.296954	-2.099054	-1.429456
H	1.708836	2.408273	2.267368
H	0.511320	3.424160	1.468757
H	1.391723	2.215154	0.546481
H	4.408311	0.444479	0.590994
H	4.738608	-0.986530	-0.385014
H	-2.150633	-3.111038	0.802433
H	-2.657077	-1.406867	0.719245
H	5.462051	0.470841	-2.275090
H	5.112933	1.897398	-1.318780
H	7.551688	1.347198	-1.223030
H	7.186445	-0.244987	-0.574683
H	6.837910	1.194959	0.375708

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	1.787407
O2	C18	1.401615
O2	C11	1.402119
O3	C14	1.211092
N4	C14	1.361407
N4	C5	1.427276
N4	C8	1.460236
C5	C6	1.401246
C5	C7	1.399046
C6	C9	1.507545
C6	C12	1.390424
C7	C10	1.503704
C7	C13	1.391520
C8	H22	1.093494
C8	C11	1.524483
C8	H23	1.089778
C9	H25	1.092612
C9	C16	1.527526
C9	H24	1.089764
C10	C17	1.528579
C10	H27	1.088378
C10	H26	1.092132
C11	H28	1.099296
C11	H29	1.095468
C12	C15	1.383424
C12	H30	1.083827
C13	C15	1.382742
C13	H31	1.083621
C14	C19	1.521637
C15	H32	1.082076
C16	H35	1.089544
C16	H34	1.090211
C16	H33	1.089843
C17	H38	1.090638
C17	H37	1.090505
C17	H36	1.090473
C18	H39	1.101850
C18	H40	1.101171
C18	C20	1.515390
C19	H42	1.086312
C19	H41	1.087102
C20	C21	1.522369
C20	H43	1.092629
C20	H44	1.092755
C21	H47	1.091285
C21	H45	1.089416
C21	H46	1.091193

Total SCF energy

	Value	Units
Total Energy	-1328.97210849	Eh
Nuclear Repulsion	1931.47748068	Eh
Electronic Energy	-3260.44958917	Eh
One Electron Energy	-5653.92240639	Eh
Two Electron Energy	2393.47281721	Eh
Potential Energy	-2653.26861027	Eh
Kinetic Energy	1324.29650179	Eh
Virial Ratio	2.00353063
Dispersion correction	-0.026075149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.89626	-21.43780	-0.54155
y	12.71211	-11.63063	1.08147
z	-12.84704	12.53342	-0.31362
μ [Debye]			3.17594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97210849	Eh
Final Single Point Energy	-1328.99818364
Nuclear Repulsion	1931.47748068	Eh
Dispersion correction	-0.026075149	Eh

Report data

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