pretilachlor_CONF258_gas

Title:	pretilachlor_CONF258_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366588
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_CONF258_gas
Cl	-1.585567	-2.161409	3.021699
O	2.535520	0.379106	-0.476591
O	0.133006	-3.126355	0.726566
N	-0.068738	-1.156212	-0.361748
C	-0.611809	0.159947	-0.451444
C	-1.382344	0.488360	-1.572288
C	-0.334321	1.107120	0.547561
C	1.080046	-1.468139	-1.204523
C	-1.813196	-0.532301	-2.593615
C	0.411648	0.744991	1.807452
C	2.421932	-1.003595	-0.655498
C	-1.839382	1.794738	-1.709155
C	-0.828795	2.396155	0.376602
C	-0.464215	-2.090351	0.551284
C	-1.561870	2.744890	-0.744811
C	-3.160400	-1.156441	-2.232898
C	1.283304	1.850896	2.387539
C	2.543095	1.139766	-1.658402
C	-1.767370	-1.813698	1.289711
C	2.829999	2.588684	-1.319943
C	4.172878	2.806850	-0.638797
H	1.126315	-2.548478	-1.340708
H	0.907279	-1.031870	-2.189783
H	-1.079360	-1.328180	-2.714740
H	-1.894478	-0.044719	-3.567712
H	-0.315486	0.435534	2.565369
H	1.036882	-0.128004	1.636645
H	2.595777	-1.464835	0.318463
H	3.203156	-1.378946	-1.335404
H	-2.429623	2.060793	-2.578111
H	-0.633233	3.146900	1.130434
H	-1.923663	3.758240	-0.859930
H	-3.104159	-1.699938	-1.289808
H	-3.481330	-1.861485	-2.999943
H	-3.934404	-0.396198	-2.128456
H	0.704626	2.702769	2.744044
H	2.002926	2.208041	1.652530
H	1.841212	1.468958	3.241898
H	3.308597	0.757330	-2.352772
H	1.577680	1.082989	-2.178892
H	-2.521125	-2.497213	0.896320
H	-2.140100	-0.799391	1.182505
H	2.788342	3.156849	-2.253016
H	2.017912	2.972310	-0.696905
H	4.347372	3.865763	-0.448435
H	4.994772	2.445625	-1.259664
H	4.227819	2.284376	0.315176

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	1.775877
O2	C18	1.405467
O2	C11	1.398847
O3	C14	1.208595
N4	C14	1.364788
N4	C5	1.426620
N4	C8	1.458517
C5	C7	1.404332
C5	C6	1.399239
C6	C12	1.390769
C6	C9	1.506815
C7	C13	1.391166
C7	C10	1.508288
C8	C11	1.522461
C8	H23	1.091291
C8	H22	1.089871
C9	H24	1.089316
C9	C16	1.527948
C9	H25	1.092341
C10	H27	1.087296
C10	C17	1.522928
C10	H26	1.094955
C11	H28	1.091588
C11	H29	1.101577
C12	C15	1.381941
C12	H30	1.083630
C13	C15	1.384407
C13	H31	1.081723
C14	C19	1.523163
C15	H32	1.082139
C16	H35	1.089936
C16	H33	1.089941
C16	H34	1.090156
C17	H38	1.089526
C17	H36	1.089794
C17	H37	1.088874
C18	C20	1.515332
C18	H40	1.098253
C18	H39	1.101998
C19	H42	1.085928
C19	H41	1.090915
C20	C21	1.521473
C20	H43	1.093239
C20	H44	1.093083
C21	H45	1.089946
C21	H46	1.091544
C21	H47	1.089065

Total SCF energy

	Value	Units
Total Energy	-1328.96991437	Eh
Nuclear Repulsion	2017.48754122	Eh
Electronic Energy	-3346.45745559	Eh
One Electron Energy	-5825.98487721	Eh
Two Electron Energy	2479.52742162	Eh
Potential Energy	-2653.27929737	Eh
Kinetic Energy	1324.30938300	Eh
Virial Ratio	2.00351922
Dispersion correction	-0.029853431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.78810	-14.08324	-0.29513
y	19.12801	-17.89217	1.23584
z	-17.48223	15.98833	-1.49391
μ [Debye]			4.98488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96991437	Eh
Final Single Point Energy	-1328.9997678
Nuclear Repulsion	2017.48754122	Eh
Dispersion correction	-0.029853431	Eh

Report data

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