pretilachlor_CONF69_gas

Title:	pretilachlor_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366507
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_CONF69_gas
Cl	-2.394442	-1.521105	2.398291
O	2.353816	-0.242645	-1.532717
O	0.174784	-3.194869	0.889789
N	0.322019	-0.963863	0.557713
C	-0.285277	0.274840	0.200784
C	-0.709475	0.495139	-1.117291
C	-0.392204	1.274595	1.179559
C	1.767653	-0.988248	0.732875
C	-0.629012	-0.543576	-2.209107
C	0.049894	1.041016	2.603501
C	2.552233	-1.219003	-0.550343
C	-1.225692	1.746655	-1.439041
C	-0.904572	2.511848	0.806210
C	-0.368707	-2.124820	0.724571
C	-1.315412	2.750122	-0.493012
C	-1.980593	-0.879562	-2.836810
C	-0.871255	1.646374	3.656832
C	2.933225	1.009347	-1.270690
C	-1.885205	-2.022984	0.759168
C	2.656679	1.936590	-2.438061
C	3.190284	1.426122	-3.768529
H	2.067510	-0.048743	1.199541
H	2.020683	-1.782314	1.435449
H	-0.163061	-1.458324	-1.848332
H	0.041312	-0.170972	-2.986299
H	0.127819	-0.028723	2.792307
H	1.059939	1.444553	2.736863
H	3.617266	-1.303639	-0.283982
H	2.253119	-2.172833	-0.988411
H	-1.547599	1.941231	-2.455083
H	-0.989048	3.301765	1.540838
H	-1.706954	3.720872	-0.767784
H	-2.451230	-0.007541	-3.290907
H	-2.684504	-1.281463	-2.107095
H	-1.858729	-1.628095	-3.619960
H	-0.877893	2.735867	3.635043
H	-0.545582	1.348925	4.653266
H	-1.895182	1.300049	3.521482
H	2.526123	1.462317	-0.355899
H	4.019599	0.902234	-1.121568
H	-2.303031	-3.008228	0.571438
H	-2.303052	-1.305124	0.059988
H	1.579518	2.111776	-2.502288
H	3.107081	2.904481	-2.202454
H	4.268199	1.260041	-3.725927
H	3.000354	2.143928	-4.566659
H	2.723084	0.483846	-4.050638

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	1.788275
O2	C11	1.399179
O2	C18	1.404228
O3	C14	1.211480
N4	C8	1.456411
N4	C5	1.424988
N4	C14	1.361163
C5	C6	1.402069
C5	C7	1.403191
C6	C12	1.391508
C6	C9	1.509127
C7	C13	1.390218
C7	C10	1.509179
C8	H22	1.091037
C8	H23	1.090035
C8	C11	1.521664
C9	H24	1.088133
C9	C16	1.527635
C9	H25	1.091877
C10	H27	1.095819
C10	H26	1.089065
C10	C17	1.524625
C11	H28	1.101093
C11	H29	1.091405
C12	C15	1.382015
C12	H30	1.083432
C13	C15	1.383308
C13	H31	1.082027
C14	C19	1.520307
C15	H32	1.082202
C16	H35	1.090173
C16	H33	1.090011
C16	H34	1.090642
C17	H36	1.089731
C17	H37	1.089688
C17	H38	1.089352
C18	H39	1.098980
C18	H40	1.101780
C18	C20	1.516249
C19	H42	1.085713
C19	H41	1.086521
C20	H44	1.093245
C20	H43	1.093202
C20	C21	1.521663
C21	H47	1.088919
C21	H46	1.090106
C21	H45	1.091466

Total SCF energy

	Value	Units
Total Energy	-1328.97117821	Eh
Nuclear Repulsion	2023.89410111	Eh
Electronic Energy	-3352.86527931	Eh
One Electron Energy	-5838.86993114	Eh
Two Electron Energy	2486.00465183	Eh
Potential Energy	-2653.27566291	Eh
Kinetic Energy	1324.30448470	Eh
Virial Ratio	2.00352388
Dispersion correction	-0.029647018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21254	-14.91058	0.30195
y	14.74822	-13.42925	1.31897
z	-17.20006	16.70607	-0.49399
μ [Debye]			3.66132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97117821	Eh
Final Single Point Energy	-1329.00082523
Nuclear Repulsion	2023.89410111	Eh
Dispersion correction	-0.029647018	Eh

Report data

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