pretilachlor_CONF998_gas

Title:	pretilachlor_CONF998_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366454
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_CONF998_gas
Cl	-3.062503	-2.104839	0.849491
O	2.686269	0.181902	-0.430331
O	0.060247	-3.338262	1.231524
N	0.184745	-1.295392	0.279108
C	-0.325931	0.027462	0.143281
C	-1.143866	0.340990	-0.946371
C	0.025146	0.986021	1.106174
C	1.310685	-1.761460	-0.532671
C	-1.501011	-0.693269	-1.985257
C	0.910814	0.611567	2.268780
C	2.020782	-0.677765	-1.309332
C	-1.606753	1.649525	-1.063183
C	-0.478146	2.272044	0.961667
C	-0.377300	-2.215295	1.111057
C	-1.281465	2.602853	-0.118025
C	-2.901275	-0.555383	-2.569261
C	1.475744	1.779672	3.062511
C	3.353889	1.249978	-1.054070
C	-1.627788	-1.798183	1.871253
C	2.441397	2.377164	-1.516681
C	3.243995	3.511355	-2.137704
H	2.029971	-2.263424	0.116780
H	0.960452	-2.514029	-1.246203
H	-1.404581	-1.689370	-1.554656
H	-0.769425	-0.649026	-2.800208
H	0.358637	-0.038374	2.957478
H	1.737172	0.006847	1.896536
H	2.736560	-1.181543	-1.977180
H	1.319750	-0.139465	-1.958834
H	-2.238032	1.925636	-1.897083
H	-0.234069	3.034444	1.688844
H	-1.656197	3.613129	-0.219876
H	-3.652489	-0.544044	-1.780444
H	-3.117231	-1.398921	-3.224398
H	-3.022423	0.349521	-3.164504
H	0.701852	2.356536	3.569874
H	2.039474	2.460659	2.423512
H	2.155859	1.412163	3.830259
H	4.061076	1.637338	-0.315639
H	3.954421	0.886502	-1.902982
H	-1.657514	-0.750778	2.157576
H	-1.714288	-2.425469	2.754491
H	1.711359	2.011107	-2.243287
H	1.862104	2.742452	-0.665936
H	3.962461	3.928870	-1.430168
H	2.594060	4.323787	-2.460609
H	3.804440	3.175024	-3.011855

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	1.787860
O2	C18	1.405544
O2	C11	1.398050
O3	C14	1.211204
N4	C14	1.361710
N4	C5	1.424493
N4	C8	1.464222
C5	C7	1.403301
C5	C6	1.398091
C6	C12	1.392901
C6	C9	1.508817
C7	C13	1.388539
C7	C10	1.508733
C8	H22	1.091388
C8	C11	1.510574
C8	H23	1.094601
C9	C16	1.523421
C9	H24	1.089465
C9	H25	1.096048
C10	H26	1.096188
C10	H27	1.089550
C10	C17	1.521060
C11	H28	1.100977
C11	H29	1.096843
C12	H30	1.081730
C12	C15	1.381293
C13	C15	1.385818
C13	H31	1.081487
C14	C19	1.521710
C15	H32	1.082338
C16	H35	1.089882
C16	H33	1.089350
C16	H34	1.089678
C17	H38	1.089521
C17	H36	1.090458
C17	H37	1.090805
C18	H40	1.101547
C18	H39	1.093363
C18	C20	1.522235
C19	H41	1.086242
C19	H42	1.086775
C20	H43	1.093119
C20	C21	1.521914
C20	H44	1.092146
C21	H45	1.091384
C21	H46	1.089371
C21	H47	1.091493

Total SCF energy

	Value	Units
Total Energy	-1328.96979038	Eh
Nuclear Repulsion	2021.07483695	Eh
Electronic Energy	-3350.04462733	Eh
One Electron Energy	-5833.24051967	Eh
Two Electron Energy	2483.19589234	Eh
Potential Energy	-2653.26690108	Eh
Kinetic Energy	1324.29711070	Eh
Virial Ratio	2.00352842
Dispersion correction	-0.029371991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.86752	-19.39120	0.47631
y	22.24969	-20.64799	1.60170
z	-11.21847	10.59341	-0.62506
μ [Debye]			4.53483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96979038	Eh
Final Single Point Energy	-1328.99916237
Nuclear Repulsion	2021.07483695	Eh
Dispersion correction	-0.029371991	Eh

Report data

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