pretilachlor_CONF830_gas

Title:	pretilachlor_CONF830_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366475
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_CONF830_gas
Cl	-2.741783	-1.364827	2.573340
O	2.246041	-0.389964	-1.308487
O	-0.002259	-3.050462	1.626125
N	0.088622	-0.994863	0.688801
C	-0.587319	0.156539	0.193113
C	-0.985529	0.184775	-1.154375
C	-0.810265	1.242491	1.043263
C	1.536597	-0.951545	0.898994
C	-0.801620	-1.024316	-2.038301
C	-0.405781	1.247718	2.494390
C	2.272561	0.039319	0.023562
C	-1.598678	1.336778	-1.630312
C	-1.429679	2.375794	0.522251
C	-0.571148	-2.095616	1.146112
C	-1.816139	2.426970	-0.801708
C	-0.904173	-0.763754	-3.534113
C	0.793551	2.150376	2.778253
C	2.487154	0.615150	-2.259832
C	-2.090664	-2.077529	1.068705
C	3.923855	1.116678	-2.295648
C	4.128253	2.123482	-3.419466
H	1.754115	-0.708945	1.944829
H	1.938100	-1.949599	0.725325
H	-1.550788	-1.778200	-1.769816
H	0.162111	-1.480865	-1.822363
H	-1.258097	1.592878	3.083985
H	-0.200328	0.238294	2.847597
H	1.844481	1.046604	0.117709
H	3.300696	0.098007	0.407434
H	-1.917574	1.391457	-2.662246
H	-1.617783	3.221754	1.173076
H	-2.298816	3.313274	-1.192676
H	-0.666760	-1.672705	-4.085721
H	-0.204328	0.008524	-3.855179
H	-1.904568	-0.456222	-3.839764
H	1.688878	1.812212	2.256521
H	1.021200	2.163375	3.844191
H	0.604941	3.178159	2.466894
H	2.233695	0.177550	-3.229253
H	1.801594	1.462392	-2.103559
H	-2.440754	-3.105066	1.013212
H	-2.498369	-1.504244	0.241255
H	4.188432	1.581603	-1.341640
H	4.597236	0.265703	-2.425843
H	3.476714	2.991007	-3.302007
H	3.914123	1.681742	-4.394054
H	5.154647	2.487252	-3.444487

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	1.787687
O2	C11	1.399765
O2	C18	1.404794
O3	C14	1.210693
N4	C8	1.463793
N4	C5	1.424194
N4	C14	1.362383
C5	C6	1.405380
C5	C7	1.397051
C6	C12	1.389093
C6	C9	1.508989
C7	C13	1.392660
C7	C10	1.506454
C8	C11	1.513220
C8	H22	1.095418
C8	H23	1.089714
C9	H24	1.096211
C9	C16	1.521796
C9	H25	1.088046
C10	H27	1.088992
C10	H26	1.092337
C10	C17	1.527667
C11	H28	1.098517
C11	H29	1.099028
C12	C15	1.386504
C12	H30	1.081468
C13	H31	1.083792
C13	C15	1.380159
C14	C19	1.521594
C15	H32	1.082297
C16	H35	1.090316
C16	H34	1.090541
C16	H33	1.089416
C17	H37	1.090054
C17	H38	1.090347
C17	H36	1.090032
C18	H39	1.093395
C18	H40	1.101014
C18	C20	1.522144
C19	H41	1.086957
C19	H42	1.086072
C20	C21	1.522629
C20	H43	1.093749
C20	H44	1.092955
C21	H47	1.089238
C21	H45	1.091283
C21	H46	1.091241

Total SCF energy

	Value	Units
Total Energy	-1328.96987901	Eh
Nuclear Repulsion	1998.25966064	Eh
Electronic Energy	-3327.22953966	Eh
One Electron Energy	-5787.48521808	Eh
Two Electron Energy	2460.25567842	Eh
Potential Energy	-2653.26855610	Eh
Kinetic Energy	1324.29867709	Eh
Virial Ratio	2.00352730
Dispersion correction	-0.028543975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.60811	-23.28312	0.32500
y	17.12401	-15.58372	1.54028
z	-21.80349	20.74971	-1.05378
μ [Debye]			4.81504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96987901	Eh
Final Single Point Energy	-1328.99842299
Nuclear Repulsion	1998.25966064	Eh
Dispersion correction	-0.028543975	Eh

Report data

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