pretilachlor_CONF587_gas

Title:	pretilachlor_CONF587_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366528
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_CONF587_gas
Cl	-3.078534	-2.080040	1.014832
O	2.590910	0.243072	-0.532817
O	0.068077	-3.278738	1.519620
N	0.180870	-1.301715	0.439558
C	-0.333196	0.012501	0.233984
C	-1.184964	0.269219	-0.841575
C	0.030959	1.020053	1.143375
C	1.370475	-1.789965	-0.262504
C	-1.598207	-0.789395	-1.832104
C	0.958784	0.701632	2.289139
C	1.984617	-0.806740	-1.229764
C	-1.689023	1.561605	-0.987081
C	-0.499720	2.288836	0.964835
C	-0.388062	-2.174873	1.315298
C	-1.355797	2.558238	-0.093963
C	-1.300496	-0.424597	-3.284177
C	1.379633	1.885970	3.145164
C	3.121839	1.257427	-1.348052
C	-1.652950	-1.727332	2.032948
C	2.079453	2.197461	-1.938273
C	2.738268	3.324353	-2.721312
H	2.124352	-2.092896	0.467992
H	1.106747	-2.691235	-0.822806
H	-2.671044	-0.963122	-1.722446
H	-1.126654	-1.741570	-1.591304
H	0.492927	-0.045260	2.941107
H	1.851181	0.219900	1.887005
H	2.730179	-1.360280	-1.821008
H	1.230877	-0.449210	-1.940080
H	-2.365244	1.780863	-1.804226
H	-0.246042	3.084853	1.651479
H	-1.764448	3.553062	-0.215787
H	-1.834238	0.471160	-3.600916
H	-1.602065	-1.233563	-3.949420
H	-0.237918	-0.242094	-3.447563
H	0.532713	2.357960	3.644738
H	1.892286	2.647796	2.556786
H	2.068738	1.555463	3.921496
H	3.803184	1.828845	-0.712172
H	3.733054	0.824742	-2.155637
H	-1.683611	-0.667596	2.272129
H	-1.748654	-2.313390	2.943146
H	1.396251	1.653615	-2.595882
H	1.465310	2.603290	-1.131471
H	1.993905	3.998561	-3.143333
H	3.338533	2.942059	-3.549003
H	3.397178	3.920293	-2.087511

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	1.786968
O2	C11	1.398367
O2	C18	1.405493
O3	C14	1.211746
N4	C14	1.361253
N4	C5	1.426074
N4	C8	1.465073
C5	C7	1.405262
C5	C6	1.395794
C6	C12	1.394815
C6	C9	1.507508
C7	C13	1.386833
C7	C10	1.508319
C8	H23	1.093517
C8	H22	1.092576
C8	C11	1.509799
C9	C16	1.526508
C9	H25	1.089488
C9	H24	1.092330
C10	H26	1.095414
C10	H27	1.090940
C10	C17	1.520707
C11	H28	1.100835
C11	H29	1.095674
C12	H30	1.083086
C12	C15	1.379122
C13	C15	1.387984
C13	H31	1.081423
C14	C19	1.521597
C15	H32	1.082364
C16	H35	1.090447
C16	H33	1.089764
C16	H34	1.089917
C17	H38	1.089400
C17	H36	1.090698
C17	H37	1.090587
C18	H40	1.101360
C18	C20	1.522693
C18	H39	1.093203
C19	H41	1.086825
C19	H42	1.086777
C20	H44	1.092153
C20	C21	1.522193
C20	H43	1.093153
C21	H47	1.091334
C21	H46	1.091576
C21	H45	1.089373

Total SCF energy

	Value	Units
Total Energy	-1328.96933297	Eh
Nuclear Repulsion	2026.19834284	Eh
Electronic Energy	-3355.16767582	Eh
One Electron Energy	-5843.47491495	Eh
Two Electron Energy	2488.30723913	Eh
Potential Energy	-2653.26550431	Eh
Kinetic Energy	1324.29617134	Eh
Virial Ratio	2.00352879
Dispersion correction	-0.029744715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.09772	-20.68504	0.41268
y	21.77982	-20.23693	1.54289
z	-14.69129	13.96248	-0.72881
μ [Debye]			4.46227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96933297	Eh
Final Single Point Energy	-1328.99907769
Nuclear Repulsion	2026.19834284	Eh
Dispersion correction	-0.029744715	Eh

Report data

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