pretilachlor_CONF638_gas

Title:	pretilachlor_CONF638_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366516
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_CONF638_gas
Cl	-1.318845	-2.187907	3.011786
O	2.736474	0.313245	-0.057634
O	0.208172	-3.077751	0.487170
N	-0.022533	-0.976585	-0.302366
C	-0.687019	0.284898	-0.326704
C	-1.495446	0.584847	-1.431432
C	-0.503731	1.206732	0.713354
C	1.135612	-1.163110	-1.172259
C	-1.794183	-0.417999	-2.515868
C	0.316746	0.898584	1.939516
C	2.481282	-1.000956	-0.480513
C	-2.098584	1.834371	-1.498716
C	-1.148645	2.437166	0.613516
C	-0.401253	-2.031889	0.471546
C	-1.927954	2.757394	-0.482676
C	-3.046491	-1.235417	-2.205351
C	1.229206	2.037405	2.381050
C	3.662636	1.043612	-0.822000
C	-1.671673	-1.874153	1.295372
C	3.132414	1.568430	-2.149135
C	1.963086	2.530713	-2.003345
H	1.092670	-2.165679	-1.602141
H	1.052908	-0.449733	-1.992280
H	-0.958781	-1.096555	-2.684825
H	-1.941990	0.115898	-3.457201
H	-0.362179	0.641471	2.758284
H	0.924477	0.012747	1.776303
H	2.518679	-1.657301	0.392458
H	3.257793	-1.354126	-1.173547
H	-2.717359	2.078830	-2.354041
H	-1.032101	3.163738	1.406939
H	-2.407449	3.725698	-0.541888
H	-2.923999	-1.821187	-1.294287
H	-3.268827	-1.931452	-3.014278
H	-3.914772	-0.591009	-2.067306
H	1.881785	2.350197	1.568055
H	1.857995	1.711099	3.208771
H	0.674882	2.909991	2.726309
H	3.965053	1.889007	-0.197586
H	4.566676	0.444052	-1.001386
H	-2.380946	-2.633366	0.966155
H	-2.144907	-0.899777	1.220996
H	3.963363	2.072625	-2.651765
H	2.861930	0.734525	-2.804848
H	1.110389	2.071550	-1.504813
H	1.623436	2.887188	-2.975781
H	2.248095	3.405205	-1.415529

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	1.780170
O2	C18	1.405513
O2	C11	1.403949
O3	C14	1.210566
N4	C14	1.362364
N4	C5	1.425999
N4	C8	1.460413
C5	C7	1.401818
C5	C6	1.401409
C6	C9	1.506966
C6	C12	1.389105
C7	C13	1.392785
C7	C10	1.507186
C8	H23	1.090037
C8	H22	1.091690
C8	C11	1.521721
C9	H25	1.092246
C9	C16	1.527373
C9	H24	1.089441
C10	H27	1.086592
C10	C17	1.524614
C10	H26	1.094270
C11	H28	1.092825
C11	H29	1.099088
C12	C15	1.383265
C12	H30	1.083616
C13	C15	1.382572
C13	H31	1.082132
C14	C19	1.522346
C15	H32	1.082143
C16	H33	1.090031
C16	H35	1.090060
C16	H34	1.090074
C17	H37	1.089483
C17	H38	1.089901
C17	H36	1.088420
C18	H39	1.093637
C18	C20	1.522451
C18	H40	1.099518
C19	H42	1.085767
C19	H41	1.089888
C20	C21	1.521372
C20	H43	1.094224
C20	H44	1.094769
C21	H47	1.091556
C21	H46	1.089985
C21	H45	1.089246

Total SCF energy

	Value	Units
Total Energy	-1328.96828034	Eh
Nuclear Repulsion	2023.41343666	Eh
Electronic Energy	-3352.38171700	Eh
One Electron Energy	-5838.01590540	Eh
Two Electron Energy	2485.63418840	Eh
Potential Energy	-2653.26983099	Eh
Kinetic Energy	1324.30155065	Eh
Virial Ratio	2.00352392
Dispersion correction	-0.030381537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.81427	-10.94051	-0.12624
y	17.99072	-16.69884	1.29187
z	-19.74377	18.37612	-1.36765
μ [Debye]			4.79272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96828034	Eh
Final Single Point Energy	-1328.99866188
Nuclear Repulsion	2023.41343666	Eh
Dispersion correction	-0.030381537	Eh

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