pretilachlor_CONF1634_gas

Title:	pretilachlor_CONF1634_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366630
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_CONF1634_gas
Cl	-2.227431	-3.214074	1.981757
O	2.512232	-0.429693	-1.225570
O	0.500903	-2.242629	1.945107
N	0.221340	-0.304562	0.824219
C	-0.658342	0.667267	0.261734
C	-1.103328	0.514841	-1.063479
C	-1.056760	1.756721	1.042998
C	1.624797	0.042025	1.027152
C	-0.707756	-0.694225	-1.875306
C	-0.628382	1.941305	2.476592
C	2.620278	-0.698416	0.143637
C	-1.940734	1.492500	-1.586210
C	-1.895525	2.712199	0.475677
C	-0.237083	-1.445465	1.419587
C	-2.329963	2.585776	-0.828047
C	-1.073149	-0.646898	-3.351408
C	0.338032	3.108971	2.668631
C	2.921229	0.852108	-1.629134
C	-1.755493	-1.601052	1.437759
C	2.895424	0.923538	-3.143307
C	3.822471	-0.077300	-3.817415
H	1.716225	1.118736	0.883320
H	1.899501	-0.160206	2.065888
H	-1.165735	-1.588983	-1.439231
H	0.365921	-0.849444	-1.779319
H	-1.520320	2.122507	3.082383
H	-0.179637	1.030397	2.873382
H	3.627636	-0.447913	0.510377
H	2.489408	-1.772779	0.267731
H	-2.300767	1.405548	-2.601937
H	-2.218248	3.557087	1.072873
H	-2.984074	3.333625	-1.256918
H	-0.632493	0.217522	-3.850884
H	-2.150786	-0.617428	-3.516896
H	-0.695789	-1.538361	-3.850604
H	0.604977	3.220639	3.719382
H	-0.101436	4.049479	2.336329
H	1.259904	2.963816	2.105835
H	2.265037	1.632840	-1.219843
H	3.938316	1.061283	-1.261221
H	-2.203995	-1.424193	0.463022
H	-2.183817	-0.866480	2.122365
H	1.868100	0.777334	-3.489132
H	3.171025	1.941437	-3.431223
H	4.856606	0.066029	-3.498979
H	3.795283	0.033481	-4.901262
H	3.542508	-1.102285	-3.580819

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	1.766493
O2	C11	1.399505
O2	C18	1.404691
O3	C14	1.206758
N4	C8	1.459793
N4	C14	1.366117
N4	C5	1.426423
C5	C6	1.406213
C5	C7	1.398578
C6	C12	1.389357
C6	C9	1.509099
C7	C13	1.392235
C7	C10	1.507571
C8	H22	1.090116
C8	C11	1.523100
C8	H23	1.093312
C9	H24	1.095672
C9	C16	1.521390
C9	H25	1.089077
C10	H27	1.090215
C10	H26	1.093330
C10	C17	1.527835
C11	H28	1.100918
C11	H29	1.089395
C12	H30	1.081150
C12	C15	1.386204
C13	H31	1.083803
C13	C15	1.380006
C14	C19	1.526469
C15	H32	1.082160
C16	H34	1.090668
C16	H33	1.091273
C16	H35	1.089176
C17	H37	1.090006
C17	H38	1.089797
C17	H36	1.089866
C18	H40	1.101626
C18	C20	1.516077
C18	H39	1.098931
C19	H42	1.091670
C19	H41	1.087449
C20	H43	1.093785
C20	H44	1.093147
C20	C21	1.521681
C21	H47	1.088555
C21	H46	1.089833
C21	H45	1.091503

Total SCF energy

	Value	Units
Total Energy	-1328.97127181	Eh
Nuclear Repulsion	1966.28082733	Eh
Electronic Energy	-3295.25209914	Eh
One Electron Energy	-5723.45584924	Eh
Two Electron Energy	2428.20375010	Eh
Potential Energy	-2653.26880516	Eh
Kinetic Energy	1324.29753335	Eh
Virial Ratio	2.00352922
Dispersion correction	-0.026996699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.07528	-18.99830	0.07697
y	21.70788	-19.63515	2.07273
z	-19.61051	19.00986	-0.60065
μ [Debye]			5.48869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97127181	Eh
Final Single Point Energy	-1328.99826851
Nuclear Repulsion	1966.28082733	Eh
Dispersion correction	-0.026996699	Eh

Report data

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