pretilachlor_CONF523_gas

Title:	pretilachlor_CONF523_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366538
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_CONF523_gas
Cl	-2.471222	-1.562611	2.388074
O	2.703368	-0.147212	-0.896543
O	0.783168	-2.385647	1.767632
N	0.271027	-0.373828	0.847753
C	-0.689442	0.487808	0.241202
C	-0.940284	0.391442	-1.136727
C	-1.339487	1.450164	1.025617
C	1.577413	0.184488	1.175360
C	-0.274497	-0.624656	-2.032675
C	-1.101380	1.613054	2.504279
C	2.299799	0.831936	0.013964
C	-1.853204	1.273478	-1.705988
C	-2.246119	2.307685	0.412351
C	-0.020030	-1.647503	1.244139
C	-2.503303	2.225666	-0.943083
C	-1.257465	-1.557783	-2.737895
C	-0.369036	2.911553	2.840066
C	3.332544	0.366567	-2.037939
C	-1.450432	-2.121076	1.031241
C	3.701666	-0.774469	-2.965160
C	4.404247	-0.276924	-4.219948
H	1.470243	0.936722	1.962112
H	2.188675	-0.617684	1.583538
H	0.456217	-1.210201	-1.480630
H	0.300451	-0.086461	-2.792132
H	-2.069038	1.607954	3.011040
H	-0.558544	0.761754	2.911721
H	1.664002	1.590367	-0.466961
H	3.167355	1.369479	0.427326
H	-2.053344	1.214763	-2.769082
H	-2.764250	3.045035	1.014030
H	-3.211652	2.901125	-1.404574
H	-1.957736	-1.015838	-3.373289
H	-1.848489	-2.138889	-2.029571
H	-0.721501	-2.264674	-3.371423
H	-0.939225	3.786468	2.527334
H	0.601329	2.966934	2.345345
H	-0.201072	2.993860	3.913990
H	2.670966	1.075205	-2.562134
H	4.238027	0.931408	-1.764524
H	-1.452300	-3.207682	1.043419
H	-1.910044	-1.761748	0.115602
H	4.343418	-1.477967	-2.429942
H	2.796054	-1.323125	-3.236423
H	3.775367	0.411996	-4.786196
H	4.660165	-1.103310	-4.881887
H	5.330751	0.246765	-3.979490

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	1.787426
O2	C18	1.400934
O2	C11	1.396647
O3	C14	1.209970
N4	C14	1.365315
N4	C8	1.457974
N4	C5	1.425770
C5	C6	1.403886
C5	C7	1.401426
C6	C9	1.509454
C6	C12	1.391211
C7	C10	1.506542
C7	C13	1.390474
C8	C11	1.513232
C8	H22	1.093764
C8	H23	1.087994
C9	C16	1.527837
C9	H25	1.094072
C9	H24	1.086996
C10	H27	1.088757
C10	C17	1.528130
C10	H26	1.092335
C11	H28	1.100338
C11	H29	1.101124
C12	H30	1.083362
C12	C15	1.382503
C13	H31	1.083588
C13	C15	1.382054
C14	C19	1.521725
C15	H32	1.082117
C16	H35	1.090096
C16	H33	1.089867
C16	H34	1.090283
C17	H38	1.090091
C17	H36	1.090134
C17	H37	1.090607
C18	H39	1.102104
C18	H40	1.101681
C18	C20	1.515900
C19	H41	1.086676
C19	H42	1.085705
C20	H43	1.092343
C20	H44	1.093042
C20	C21	1.521731
C21	H46	1.089298
C21	H45	1.091209
C21	H47	1.091091

Total SCF energy

	Value	Units
Total Energy	-1328.97157856	Eh
Nuclear Repulsion	1979.80287187	Eh
Electronic Energy	-3308.77445043	Eh
One Electron Energy	-5750.64983062	Eh
Two Electron Energy	2441.87538019	Eh
Potential Energy	-2653.26771444	Eh
Kinetic Energy	1324.29613587	Eh
Virial Ratio	2.00353051
Dispersion correction	-0.027428060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.83836	-19.85114	-0.01278
y	11.60350	-10.25348	1.35001
z	-22.56245	21.37994	-1.18251
μ [Debye]			4.56183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97157856	Eh
Final Single Point Energy	-1328.99900662
Nuclear Repulsion	1979.80287187	Eh
Dispersion correction	-0.027428060	Eh

Report data

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