pretilachlor_CONF1113_gas

Title:	pretilachlor_CONF1113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366667
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_CONF1113_gas
Cl	-2.251808	-3.263228	1.362804
O	2.621577	-0.843269	-0.976894
O	0.382379	-2.125872	2.110607
N	0.188751	-0.269938	0.841335
C	-0.660435	0.735361	0.288186
C	-0.971204	0.712736	-1.077159
C	-1.165628	1.736265	1.129411
C	1.589264	0.068480	1.086546
C	-0.506319	-0.373706	-2.009113
C	-0.852166	1.808227	2.601986
C	2.627743	-0.830268	0.421678
C	-1.791227	1.716788	-1.583445
C	-1.986101	2.715824	0.581289
C	-0.314396	-1.365839	1.481023
C	-2.295886	2.712116	-0.766733
C	-1.578885	-1.431623	-2.270710
C	0.152906	2.909406	2.936510
C	2.976521	0.365938	-1.595684
C	-1.827358	-1.543216	1.421194
C	3.226488	0.114805	-3.070039
C	3.555086	1.400616	-3.814815
H	1.725883	1.103626	0.772535
H	1.789723	0.037854	2.162494
H	0.391142	-0.856416	-1.630491
H	-0.230091	0.089532	-2.960428
H	-1.780246	2.000892	3.146433
H	-0.478030	0.856025	2.979136
H	3.607857	-0.501422	0.802246
H	2.484490	-1.859519	0.744889
H	-2.038721	1.709653	-2.638510
H	-2.390739	3.488199	1.225121
H	-2.935218	3.481607	-1.179233
H	-2.517245	-0.982558	-2.598970
H	-1.786948	-2.030975	-1.384375
H	-1.250166	-2.120497	-3.048881
H	1.108966	2.741365	2.441458
H	0.337165	2.951523	4.010021
H	-0.211023	3.887575	2.621865
H	2.183777	1.122013	-1.486183
H	3.881897	0.788342	-1.131048
H	-2.294835	-1.051916	0.574124
H	-2.259462	-1.119147	2.329381
H	4.041855	-0.603884	-3.179687
H	2.340153	-0.351761	-3.507361
H	3.733185	1.208860	-4.872293
H	4.450965	1.878933	-3.415465
H	2.739046	2.122091	-3.746196

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	1.772571
O2	C11	1.398646
O2	C18	1.403947
O3	C14	1.208107
N4	C8	1.461537
N4	C14	1.365048
N4	C5	1.427486
C5	C6	1.400449
C5	C7	1.401673
C6	C12	1.391720
C6	C9	1.504996
C7	C13	1.390377
C7	C10	1.507287
C8	H23	1.094891
C8	C11	1.525856
C8	H22	1.090319
C9	H25	1.093568
C9	C16	1.529058
C9	H24	1.087106
C10	H27	1.090371
C10	H26	1.093103
C10	C17	1.527963
C11	H29	1.088276
C11	H28	1.101633
C12	H30	1.083728
C12	C15	1.382887
C13	H31	1.083889
C13	C15	1.383164
C14	C19	1.524499
C15	H32	1.082136
C16	H34	1.090001
C16	H35	1.090025
C16	H33	1.090841
C17	H38	1.090074
C17	H36	1.089663
C17	H37	1.090023
C18	C20	1.516336
C18	H39	1.100946
C18	H40	1.101825
C19	H41	1.085098
C19	H42	1.091491
C20	C21	1.521834
C20	H43	1.092410
C20	H44	1.092943
C21	H46	1.091268
C21	H45	1.089380
C21	H47	1.091401

Total SCF energy

	Value	Units
Total Energy	-1328.97018184	Eh
Nuclear Repulsion	1972.80610487	Eh
Electronic Energy	-3301.77628671	Eh
One Electron Energy	-5736.47163414	Eh
Two Electron Energy	2434.69534743	Eh
Potential Energy	-2653.26883103	Eh
Kinetic Energy	1324.29864919	Eh
Virial Ratio	2.00352755
Dispersion correction	-0.027584230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.71098	-17.69914	0.01184
y	22.04829	-19.91797	2.13032
z	-15.02951	14.53366	-0.49585
μ [Debye]			5.55967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97018184	Eh
Final Single Point Energy	-1328.99776607
Nuclear Repulsion	1972.80610487	Eh
Dispersion correction	-0.027584230	Eh

Report data

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