pretilachlor_CONF1723_gas

Title:	pretilachlor_CONF1723_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366615
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_CONF1723_gas
Cl	-1.628121	-3.296133	1.978061
O	3.050172	0.147803	-1.830124
O	0.790443	-2.063972	0.972195
N	-0.039986	-0.110883	0.205313
C	-1.132811	0.792543	0.073654
C	-1.947937	0.747821	-1.065562
C	-1.347547	1.742251	1.082227
C	1.288786	0.339225	-0.189541
C	-1.769414	-0.278619	-2.156801
C	-0.490139	1.824957	2.318366
C	1.735110	-0.229159	-1.536472
C	-2.966551	1.688559	-1.184314
C	-2.386252	2.652727	0.928917
C	-0.152809	-1.329077	0.811654
C	-3.186374	2.634314	-0.199489
C	-3.029868	-1.091996	-2.442192
C	0.476873	3.007507	2.289117
C	4.033514	-0.698604	-1.281447
C	-1.562248	-1.675685	1.282793
C	5.397946	-0.081130	-1.509816
C	5.582963	1.253606	-0.802147
H	1.271658	1.427445	-0.249106
H	2.002643	0.065822	0.589745
H	-0.959636	-0.961831	-1.906219
H	-1.457024	0.229638	-3.073893
H	-1.143135	1.924661	3.189297
H	0.073326	0.903833	2.468526
H	1.615758	-1.320249	-1.539121
H	1.100960	0.172785	-2.330506
H	-3.597601	1.681902	-2.064465
H	-2.568757	3.385117	1.706643
H	-3.986088	3.354788	-0.309858
H	-3.373322	-1.622991	-1.553648
H	-2.836346	-1.835303	-3.215152
H	-3.854563	-0.469362	-2.787713
H	1.061199	3.050059	3.208283
H	-0.054985	3.953734	2.188761
H	1.175554	2.934976	1.456179
H	3.877413	-0.854155	-0.204255
H	3.984014	-1.691915	-1.749823
H	-2.273514	-1.624630	0.458985
H	-1.897487	-0.960655	2.035411
H	6.148257	-0.794868	-1.159751
H	5.564218	0.036389	-2.583761
H	4.878250	1.998693	-1.168105
H	6.588972	1.643832	-0.956058
H	5.432422	1.152692	0.274492

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	1.764536
O2	C18	1.408692
O2	C11	1.399185
O3	C14	1.206469
N4	C8	1.457444
N4	C14	1.365421
N4	C5	1.424001
C5	C7	1.401883
C5	C6	1.401515
C6	C12	1.391641
C6	C9	1.508725
C7	C10	1.506661
C7	C13	1.389740
C8	H22	1.089984
C8	H23	1.091617
C8	C11	1.528558
C9	H25	1.094061
C9	H24	1.088720
C9	C16	1.527015
C10	H26	1.093099
C10	C17	1.527872
C10	H27	1.090188
C11	H28	1.097602
C11	H29	1.092792
C12	C15	1.382988
C12	H30	1.083021
C13	H31	1.083772
C13	C15	1.383414
C14	C19	1.525984
C15	H32	1.082038
C16	H33	1.090608
C16	H34	1.089690
C16	H35	1.089578
C17	H37	1.090087
C17	H36	1.090006
C17	H38	1.089588
C18	H39	1.099503
C18	H40	1.099315
C18	C20	1.514959
C19	H42	1.090911
C19	H41	1.089571
C20	H44	1.093076
C20	H43	1.093130
C20	C21	1.522021
C21	H45	1.088899
C21	H46	1.089963
C21	H47	1.091787

Total SCF energy

	Value	Units
Total Energy	-1328.97070270	Eh
Nuclear Repulsion	1918.49010928	Eh
Electronic Energy	-3247.46081198	Eh
One Electron Energy	-5627.77058422	Eh
Two Electron Energy	2380.30977224	Eh
Potential Energy	-2653.27508453	Eh
Kinetic Energy	1324.30438183	Eh
Virial Ratio	2.00352360
Dispersion correction	-0.025257388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.78663	-18.52587	-0.73924
y	19.01088	-17.56735	1.44353
z	-11.88024	11.48356	-0.39668
μ [Debye]			4.24382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9707027	Eh
Final Single Point Energy	-1328.99596009
Nuclear Repulsion	1918.49010928	Eh
Dispersion correction	-0.025257388	Eh

Report data

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