pretilachlor_CONF964_gas

Title:	pretilachlor_CONF964_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366457
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_CONF964_gas
Cl	-2.270445	-1.328489	2.767087
O	2.126738	-0.354145	-1.699196
O	-0.304477	-3.396785	1.006393
N	0.141750	-1.282341	0.356542
C	-0.318064	0.038382	0.083638
C	-0.934906	0.289157	-1.151784
C	-0.147344	1.043452	1.039439
C	1.553395	-1.649122	0.220409
C	-1.095989	-0.822704	-2.157726
C	0.534813	0.773196	2.357770
C	2.437746	-0.567212	-0.352500
C	-1.399857	1.572385	-1.403502
C	-0.605652	2.323289	0.732921
C	-0.688287	-2.266854	0.797886
C	-1.230751	2.583565	-0.470308
C	-1.555694	-0.393158	-3.542287
C	-0.041657	1.538454	3.542447
C	2.830352	0.704783	-2.299776
C	-2.135971	-1.890586	1.074627
C	2.337162	2.089860	-1.904104
C	3.089610	3.177096	-2.658440
H	1.949871	-1.921982	1.202975
H	1.631926	-2.542660	-0.402125
H	-1.805022	-1.565194	-1.774749
H	-0.145442	-1.348294	-2.249999
H	0.490124	-0.292468	2.579812
H	1.599928	1.013276	2.264039
H	2.355966	0.352157	0.238828
H	3.477003	-0.913742	-0.244358
H	-1.889091	1.798127	-2.341192
H	-0.483085	3.124472	1.449511
H	-1.589434	3.581452	-0.687184
H	-1.588654	-1.256226	-4.206289
H	-0.872874	0.333650	-3.983819
H	-2.554717	0.044107	-3.534163
H	-1.112727	1.363364	3.634536
H	0.120042	2.613532	3.467035
H	0.432388	1.208771	4.466508
H	3.908557	0.620115	-2.091482
H	2.709213	0.573430	-3.378228
H	-2.746472	-2.784536	0.977718
H	-2.531983	-1.101345	0.441589
H	1.266287	2.160477	-2.104699
H	2.454076	2.249986	-0.829317
H	4.160506	3.144828	-2.449910
H	2.733109	4.167925	-2.379466
H	2.963665	3.076326	-3.737847

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	1.788423
O2	C18	1.406093
O2	C11	1.398468
O3	C14	1.211416
N4	C8	1.464856
N4	C5	1.424856
N4	C14	1.361254
C5	C7	1.397450
C5	C6	1.403442
C6	C12	1.387882
C6	C9	1.508013
C7	C13	1.393550
C7	C10	1.508765
C8	H22	1.094112
C8	C11	1.510242
C8	H23	1.091845
C9	C16	1.520805
C9	H25	1.090091
C9	H24	1.095760
C10	C17	1.523613
C10	H27	1.095853
C10	H26	1.089468
C11	H29	1.100833
C11	H28	1.096173
C12	H30	1.081467
C12	C15	1.386338
C13	H31	1.081859
C13	C15	1.380671
C14	C19	1.521168
C15	H32	1.082343
C16	H33	1.089436
C16	H35	1.090557
C16	H34	1.090616
C17	H37	1.089783
C17	H38	1.089632
C17	H36	1.089187
C18	C20	1.522574
C18	H39	1.101400
C18	H40	1.093155
C19	H42	1.086492
C19	H41	1.086853
C20	H44	1.092921
C20	H43	1.091787
C20	C21	1.522262
C21	H47	1.091392
C21	H45	1.091487
C21	H46	1.089340

Total SCF energy

	Value	Units
Total Energy	-1328.96954360	Eh
Nuclear Repulsion	2023.18292982	Eh
Electronic Energy	-3352.15247341	Eh
One Electron Energy	-5837.44461780	Eh
Two Electron Energy	2485.29214439	Eh
Potential Energy	-2653.27033567	Eh
Kinetic Energy	1324.30079208	Eh
Virial Ratio	2.00352545
Dispersion correction	-0.029506497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.28686	-16.81021	0.47665
y	18.66705	-17.15211	1.51494
z	-18.65153	17.84285	-0.80868
μ [Debye]			4.52997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9695436	Eh
Final Single Point Energy	-1328.99905009
Nuclear Repulsion	2023.18292982	Eh
Dispersion correction	-0.029506497	Eh

Report data

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