pretilachlor_CONF224_gas

Title:	pretilachlor_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366595
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_CONF224_gas
Cl	-2.065345	-2.584237	1.195723
O	2.976523	-0.136058	-1.699052
O	1.186244	-1.421410	1.891197
N	-0.018146	-0.089229	0.519533
C	-1.231910	0.628296	0.299490
C	-2.066937	0.278120	-0.765285
C	-1.554406	1.695694	1.150477
C	1.203264	0.386952	-0.125823
C	-1.727421	-0.802353	-1.753679
C	-0.650205	2.154524	2.265125
C	1.860775	-0.656350	-1.032511
C	-3.245931	0.994948	-0.945913
C	-2.743126	2.382521	0.936064
C	0.111684	-0.986722	1.537426
C	-3.589219	2.034126	-0.102285
C	-1.221268	-0.221730	-3.073098
C	0.210524	3.347813	1.852094
C	4.146682	-0.029750	-0.922763
C	-1.161561	-1.445755	2.232622
C	5.356436	-0.038028	-1.837506
C	5.514007	-1.336435	-2.615378
H	0.938623	1.259250	-0.723986
H	1.912247	0.717275	0.639813
H	-2.620702	-1.402333	-1.941466
H	-0.991414	-1.488593	-1.338244
H	-1.264896	2.438809	3.122555
H	0.000660	1.353077	2.615900
H	2.127194	-1.545051	-0.450295
H	1.154496	-0.967184	-1.804011
H	-3.906983	0.721735	-1.759923
H	-3.007688	3.199687	1.596849
H	-4.515721	2.572787	-0.251848
H	-1.973925	0.411614	-3.543650
H	-0.968164	-1.015199	-3.776704
H	-0.330198	0.389929	-2.927089
H	0.857094	3.097668	1.011247
H	0.845497	3.672443	2.676568
H	-0.407330	4.193783	1.550554
H	4.143663	0.892305	-0.324919
H	4.215173	-0.867037	-0.212397
H	-1.835690	-0.630712	2.486558
H	-0.875538	-1.977742	3.135710
H	5.293551	0.808367	-2.526404
H	6.241203	0.136808	-1.219279
H	5.610564	-2.190517	-1.942622
H	6.404264	-1.312728	-3.243690
H	4.656291	-1.518079	-3.261124

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	1.785533
O2	C11	1.399955
O2	C18	1.408261
O3	C14	1.211935
N4	C14	1.363252
N4	C8	1.461190
N4	C5	1.427054
C5	C7	1.402684
C5	C6	1.397726
C6	C9	1.503202
C6	C12	1.391580
C7	C13	1.389518
C7	C10	1.506833
C8	H23	1.094518
C8	H22	1.090292
C8	C11	1.530648
C9	H25	1.088677
C9	C16	1.527802
C9	H24	1.092333
C10	H26	1.092634
C10	C17	1.528198
C10	H27	1.090406
C11	H28	1.095328
C11	H29	1.091174
C12	C15	1.381827
C12	H30	1.083627
C13	H31	1.083693
C13	C15	1.383987
C14	C19	1.521566
C15	H32	1.082096
C16	H33	1.090429
C16	H35	1.090620
C16	H34	1.090283
C17	H37	1.090107
C17	H36	1.089793
C17	H38	1.090108
C18	C20	1.516683
C18	H39	1.098914
C18	H40	1.100164
C19	H41	1.087763
C19	H42	1.086456
C20	H43	1.093124
C20	H44	1.093428
C20	C21	1.521767
C21	H46	1.089906
C21	H45	1.091504
C21	H47	1.088880

Total SCF energy

	Value	Units
Total Energy	-1328.97095175	Eh
Nuclear Repulsion	1947.80976501	Eh
Electronic Energy	-3276.78071676	Eh
One Electron Energy	-5686.64391492	Eh
Two Electron Energy	2409.86319817	Eh
Potential Energy	-2653.27088493	Eh
Kinetic Energy	1324.29993318	Eh
Virial Ratio	2.00352716
Dispersion correction	-0.026508878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.78499	-23.38390	-0.59891
y	14.16452	-13.03556	1.12896
z	-13.64267	13.72297	0.08030
μ [Debye]			3.25478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97095175	Eh
Final Single Point Energy	-1328.99746063
Nuclear Repulsion	1947.80976501	Eh
Dispersion correction	-0.026508878	Eh

Report data

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