pretilachlor_CONF339_gas

Title:	pretilachlor_CONF339_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366569
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_CONF339_gas
Cl	-2.256236	-2.382167	1.596997
O	3.302100	0.592116	-1.076158
O	1.160493	-1.799024	1.560357
N	-0.000847	-0.285819	0.352009
C	-1.159343	0.525084	0.178396
C	-2.126696	0.135085	-0.756549
C	-1.316179	1.693372	0.936094
C	1.073322	-0.213532	-0.629393
C	-1.987038	-1.091828	-1.617885
C	-0.294453	2.176574	1.934450
C	2.217427	0.704964	-0.198264
C	-3.263539	0.920807	-0.901285
C	-2.477460	2.441228	0.768712
C	0.148621	-1.154124	1.390513
C	-3.446595	2.061119	-0.140542
C	-1.743277	-0.751685	-3.087336
C	0.302049	3.532652	1.561532
C	4.221155	-0.415228	-0.718825
C	-1.028509	-1.317658	2.338495
C	5.163149	-0.669279	-1.877693
C	4.463551	-1.201812	-3.119537
H	1.453292	-1.220148	-0.811439
H	0.653405	0.148764	-1.567252
H	-2.903505	-1.679988	-1.532754
H	-1.189837	-1.736968	-1.251744
H	-0.767327	2.255699	2.917918
H	0.513846	1.455371	2.048967
H	1.882169	1.744848	-0.222690
H	2.509788	0.479439	0.835006
H	-4.025871	0.619573	-1.609963
H	-2.623236	3.333560	1.365826
H	-4.346456	2.651429	-0.252859
H	-1.657584	-1.659627	-3.684288
H	-0.825080	-0.179583	-3.221445
H	-2.557839	-0.158133	-3.503003
H	-0.459577	4.310210	1.508954
H	0.794933	3.495068	0.590476
H	1.040987	3.843990	2.299827
H	4.790971	-0.107163	0.169323
H	3.706663	-1.348776	-0.450687
H	-1.519429	-0.382973	2.598438
H	-0.670603	-1.805642	3.240944
H	5.701126	0.251976	-2.114485
H	5.916364	-1.385950	-1.539945
H	5.177605	-1.406903	-3.916635
H	3.735174	-0.488356	-3.501640
H	3.936778	-2.133347	-2.904865

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	1.786145
O2	C11	1.399981
O2	C18	1.409642
O3	C14	1.211870
N4	C8	1.456782
N4	C14	1.361905
N4	C5	1.424717
C5	C6	1.400712
C5	C7	1.401285
C6	C12	1.389503
C6	C9	1.505563
C7	C13	1.391359
C7	C10	1.508020
C8	C11	1.529210
C8	H23	1.089572
C8	H22	1.091235
C9	H24	1.092287
C9	C16	1.527875
C9	H25	1.088942
C10	H26	1.094111
C10	C17	1.527688
C10	H27	1.089309
C11	H28	1.092865
C11	H29	1.097262
C12	C15	1.382950
C12	H30	1.083567
C13	H31	1.083537
C13	C15	1.382190
C14	C19	1.520213
C15	H32	1.082049
C16	H34	1.090125
C16	H33	1.089979
C16	H35	1.090227
C17	H37	1.089632
C17	H38	1.089973
C17	H36	1.089695
C18	H40	1.099141
C18	C20	1.514883
C18	H39	1.099273
C19	H42	1.086572
C19	H41	1.087294
C20	H44	1.093171
C20	C21	1.521580
C20	H43	1.092795
C21	H45	1.089633
C21	H46	1.088832
C21	H47	1.091481

Total SCF energy

	Value	Units
Total Energy	-1328.97140099	Eh
Nuclear Repulsion	1952.50075547	Eh
Electronic Energy	-3281.47215646	Eh
One Electron Energy	-5695.98104085	Eh
Two Electron Energy	2414.50888440	Eh
Potential Energy	-2653.27842019	Eh
Kinetic Energy	1324.30701920	Eh
Virial Ratio	2.00352213
Dispersion correction	-0.026448088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.62055	-21.17818	-0.55763
y	12.28013	-11.30157	0.97857
z	-16.29195	16.27944	-0.01251
μ [Debye]			2.86300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97140099	Eh
Final Single Point Energy	-1328.99784908
Nuclear Repulsion	1952.50075547	Eh
Dispersion correction	-0.026448088	Eh

Report data

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