pretilachlor_CONF870_gas

Title:	pretilachlor_CONF870_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366469
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_CONF870_gas
Cl	-2.721762	-2.274241	1.429579
O	3.168758	-0.471916	-1.590561
O	0.723127	-2.648149	1.399786
N	0.014089	-0.849467	0.225363
C	-0.817106	0.303089	0.118842
C	-1.858766	0.302661	-0.818117
C	-0.554316	1.432840	0.907823
C	1.035475	-1.040828	-0.793778
C	-2.161775	-0.874673	-1.706960
C	0.558382	1.492061	1.926992
C	2.315440	-0.276181	-0.498600
C	-2.639100	1.446017	-0.943368
C	-1.357047	2.556815	0.742563
C	-0.072105	-1.748382	1.245926
C	-2.392305	2.567678	-0.173626
C	-1.868701	-0.590467	-3.179257
C	0.079530	1.807329	3.342941
C	4.453321	0.075090	-1.436202
C	-1.253478	-1.601750	2.192562
C	4.493734	1.597888	-1.470459
C	3.864166	2.187382	-2.724383
H	1.252601	-2.103916	-0.885886
H	0.635190	-0.699351	-1.749057
H	-3.218266	-1.129202	-1.594233
H	-1.612997	-1.757451	-1.383032
H	1.123244	0.561310	1.944042
H	1.271946	2.261509	1.618031
H	2.081524	0.787341	-0.351798
H	2.766151	-0.646394	0.433863
H	-3.457218	1.451873	-1.653790
H	-1.162572	3.440607	1.337828
H	-3.007716	3.450520	-0.286149
H	-2.096018	-1.462337	-3.792494
H	-0.820837	-0.336485	-3.340719
H	-2.464028	0.241773	-3.555379
H	-0.416186	2.775418	3.402032
H	0.920983	1.827483	4.034864
H	-0.626247	1.060079	3.705969
H	4.917975	-0.286146	-0.506920
H	5.045543	-0.320588	-2.265177
H	-1.475752	-0.574250	2.465945
H	-1.048461	-2.183338	3.086786
H	4.013732	2.015555	-0.580527
H	5.543696	1.896882	-1.403660
H	3.945257	3.274069	-2.732747
H	2.807095	1.934457	-2.800645
H	4.353724	1.813458	-3.625109

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	1.786126
O2	C18	1.404687
O2	C11	1.399587
O3	C14	1.210639
N4	C8	1.455506
N4	C14	1.362728
N4	C5	1.424997
C5	C7	1.402814
C5	C6	1.401052
C6	C12	1.389918
C6	C9	1.505979
C7	C13	1.391046
C7	C10	1.510069
C8	C11	1.519910
C8	H23	1.090593
C8	H22	1.088937
C9	H25	1.088753
C9	H24	1.092550
C9	C16	1.527849
C10	C17	1.527614
C10	H27	1.093929
C10	H26	1.088879
C11	H28	1.098793
C11	H29	1.099857
C12	C15	1.382582
C12	H30	1.083536
C13	H31	1.083166
C13	C15	1.382490
C14	C19	1.520941
C15	H32	1.082036
C16	H35	1.090186
C16	H33	1.089904
C16	H34	1.090227
C17	H37	1.089590
C17	H38	1.090089
C17	H36	1.089230
C18	H40	1.092926
C18	H39	1.099982
C18	C20	1.523719
C19	H42	1.086238
C19	H41	1.086232
C20	H44	1.093746
C20	C21	1.521902
C20	H43	1.093996
C21	H45	1.089740
C21	H46	1.089581
C21	H47	1.091235

Total SCF energy

	Value	Units
Total Energy	-1328.97058318	Eh
Nuclear Repulsion	1961.37616761	Eh
Electronic Energy	-3290.34675078	Eh
One Electron Energy	-5713.59494644	Eh
Two Electron Energy	2423.24819566	Eh
Potential Energy	-2653.27507061	Eh
Kinetic Energy	1324.30448743	Eh
Virial Ratio	2.00352343
Dispersion correction	-0.026493262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.24982	-21.21207	0.03775
y	19.91160	-18.23299	1.67861
z	-11.82342	11.82437	0.00095
μ [Debye]			4.26777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97058318	Eh
Final Single Point Energy	-1328.99707644
Nuclear Repulsion	1961.37616761	Eh
Dispersion correction	-0.026493262	Eh

Report data

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