pretilachlor_CONF342_gas

Title:	pretilachlor_CONF342_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366567
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_CONF342_gas
Cl	-2.277176	-1.559642	2.865282
O	3.142974	-0.036097	-1.141518
O	0.738599	-2.408165	1.524251
N	0.023026	-0.491478	0.580335
C	-1.043169	0.387856	0.229023
C	-1.625149	0.292543	-1.041173
C	-1.468593	1.350530	1.150324
C	1.394855	-0.012636	0.446823
C	-1.137978	-0.673744	-2.086607
C	-0.808158	1.548886	2.487666
C	2.285761	-0.891595	-0.432790
C	-2.670143	1.152004	-1.359211
C	-2.514800	2.193653	0.789930
C	-0.177903	-1.704859	1.157227
C	-3.118471	2.093995	-0.449859
C	-0.137357	-0.024997	-3.042740
C	0.130889	2.754600	2.486231
C	4.056836	-0.717746	-1.958679
C	-1.616710	-2.167885	1.321957
C	4.787151	0.276656	-2.838846
C	3.866421	1.028293	-3.790089
H	1.336786	0.973089	-0.013286
H	1.844133	0.115129	1.435385
H	-1.993869	-1.037758	-2.659865
H	-0.683715	-1.553312	-1.628635
H	-1.582558	1.695329	3.243664
H	-0.261144	0.658486	2.794349
H	2.850637	-1.606344	0.175392
H	1.667877	-1.481377	-1.125929
H	-3.137901	1.077470	-2.333870
H	-2.862775	2.934242	1.500371
H	-3.938745	2.750603	-0.708773
H	0.750653	0.331411	-2.521199
H	-0.582909	0.829295	-3.552929
H	0.187716	-0.735559	-3.803408
H	0.934546	2.634622	1.759660
H	0.587695	2.890808	3.466666
H	-0.399826	3.673401	2.235583
H	4.774888	-1.284622	-1.347833
H	3.534471	-1.452021	-2.592855
H	-1.618672	-3.253838	1.370852
H	-2.280453	-1.834453	0.527881
H	5.336326	0.982227	-2.210245
H	5.539349	-0.275262	-3.408623
H	3.308555	0.338535	-4.426731
H	4.433288	1.691425	-4.443580
H	3.143240	1.636248	-3.248498

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	1.785505
O2	C11	1.403206
O2	C18	1.402691
O3	C14	1.212156
N4	C8	1.459120
N4	C5	1.425980
N4	C14	1.358481
C5	C6	1.400422
C5	C7	1.398757
C6	C9	1.504652
C6	C12	1.389904
C7	C13	1.391147
C7	C10	1.504660
C8	H23	1.093357
C8	C11	1.529706
C8	H22	1.089370
C9	C16	1.528498
C9	H25	1.090749
C9	H24	1.092557
C10	H27	1.089078
C10	H26	1.092096
C10	C17	1.528253
C11	H29	1.100030
C11	H28	1.095370
C12	C15	1.383931
C12	H30	1.083657
C13	H31	1.083644
C13	C15	1.382544
C14	C19	1.520426
C15	H32	1.082137
C16	H34	1.090240
C16	H35	1.090498
C16	H33	1.089768
C17	H36	1.090030
C17	H37	1.090173
C17	H38	1.090265
C18	H39	1.100036
C18	H40	1.101909
C18	C20	1.515549
C19	H41	1.087055
C19	H42	1.087331
C20	C21	1.522355
C20	H43	1.092961
C20	H44	1.093189
C21	H46	1.090015
C21	H47	1.089000
C21	H45	1.091922

Total SCF energy

	Value	Units
Total Energy	-1328.97240978	Eh
Nuclear Repulsion	1957.92048237	Eh
Electronic Energy	-3286.89289215	Eh
One Electron Energy	-5706.90121918	Eh
Two Electron Energy	2420.00832703	Eh
Potential Energy	-2653.27723589	Eh
Kinetic Energy	1324.30482611	Eh
Virial Ratio	2.00352455
Dispersion correction	-0.027255606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.32604	-22.65568	-0.32964
y	12.66818	-12.04339	0.62479
z	-24.83009	23.72763	-1.10246
μ [Debye]			3.32815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97240978	Eh
Final Single Point Energy	-1328.99966538
Nuclear Repulsion	1957.92048237	Eh
Dispersion correction	-0.027255606	Eh

Report data

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