pretilachlor_CONF334_gas

Title:	pretilachlor_CONF334_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366570
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_CONF334_gas
Cl	-2.556953	-2.481413	1.509227
O	2.724372	0.368608	-1.107162
O	0.488438	-2.730643	0.408098
N	-0.056138	-0.627313	-0.210710
C	-0.965831	0.467066	-0.079850
C	-2.232609	0.373861	-0.667984
C	-0.578159	1.608486	0.634066
C	0.663984	-0.799399	-1.472554
C	-2.662935	-0.787224	-1.525855
C	0.790347	1.765124	1.242010
C	2.175425	-0.893209	-1.373633
C	-3.126644	1.424738	-0.485343
C	-1.503860	2.634001	0.789918
C	-0.128311	-1.709272	0.616602
C	-2.773185	2.543346	0.244975
C	-2.650051	-0.436039	-3.013148
C	0.928493	1.174802	2.643869
C	4.110112	0.336165	-0.890498
C	-1.035447	-1.605078	1.835939
C	4.614255	1.735211	-0.598731
C	6.113154	1.746225	-0.333608
H	0.307399	-1.706357	-1.969291
H	0.404875	0.043799	-2.112702
H	-3.672816	-1.083167	-1.234416
H	-2.044005	-1.666503	-1.354296
H	1.543460	1.330720	0.588040
H	1.011157	2.833997	1.293384
H	2.467082	-1.627170	-0.615544
H	2.540682	-1.274125	-2.339842
H	-4.116402	1.355807	-0.921368
H	-1.218687	3.519195	1.345797
H	-3.482759	3.348524	0.383897
H	-1.650545	-0.163817	-3.352410
H	-3.307068	0.406525	-3.230085
H	-2.984904	-1.282319	-3.613300
H	0.889895	0.085937	2.634719
H	0.146069	1.533226	3.314144
H	1.889394	1.451391	3.078527
H	4.355674	-0.331817	-0.050326
H	4.631222	-0.069148	-1.772215
H	-1.300385	-0.592261	2.122011
H	-0.545219	-2.104300	2.669126
H	4.377462	2.388295	-1.442042
H	4.080452	2.137289	0.266445
H	6.674913	1.374104	-1.191973
H	6.372880	1.122955	0.523659
H	6.468934	2.754200	-0.123477

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	1.785969
O2	C18	1.402951
O2	C11	1.401618
O3	C14	1.211219
N4	C14	1.363924
N4	C5	1.429101
N4	C8	1.463024
C5	C6	1.399755
C5	C7	1.401002
C6	C12	1.391761
C6	C9	1.506400
C7	C13	1.390285
C7	C10	1.505636
C8	H22	1.093834
C8	C11	1.517577
C8	H23	1.089913
C9	C16	1.528247
C9	H25	1.088870
C9	H24	1.091961
C10	H27	1.092651
C10	C17	1.527342
C10	H26	1.087917
C11	H29	1.100940
C11	H28	1.094743
C12	C15	1.381876
C12	H30	1.083739
C13	C15	1.384329
C13	H31	1.083464
C14	C19	1.523330
C15	H32	1.082177
C16	H33	1.090053
C16	H35	1.090183
C16	H34	1.090251
C17	H38	1.090303
C17	H36	1.089587
C17	H37	1.090836
C18	H39	1.101086
C18	H40	1.101480
C18	C20	1.515460
C19	H42	1.088001
C19	H41	1.085278
C20	H44	1.093225
C20	C21	1.522206
C20	H43	1.092595
C21	H46	1.091251
C21	H47	1.089380
C21	H45	1.091255

Total SCF energy

	Value	Units
Total Energy	-1328.97272807	Eh
Nuclear Repulsion	1963.17458886	Eh
Electronic Energy	-3292.14731693	Eh
One Electron Energy	-5717.54682592	Eh
Two Electron Energy	2425.39950898	Eh
Potential Energy	-2653.26813494	Eh
Kinetic Energy	1324.29540687	Eh
Virial Ratio	2.00353193
Dispersion correction	-0.026864053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.48308	-25.13046	0.35263
y	16.63979	-15.38250	1.25730
z	-8.92201	8.67234	-0.24967
μ [Debye]			3.37923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97272807	Eh
Final Single Point Energy	-1328.99959212
Nuclear Repulsion	1963.17458886	Eh
Dispersion correction	-0.026864053	Eh

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