pretilachlor_CONF789_gas

Title:	pretilachlor_CONF789_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366480
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_CONF789_gas
Cl	-3.160320	-2.042656	1.121229
O	2.632157	0.186584	-0.603917
O	-0.099464	-2.835388	1.945080
N	0.157703	-1.118194	0.507043
C	-0.271793	0.143708	0.004237
C	-1.055061	0.194243	-1.155856
C	0.129356	1.309823	0.666923
C	1.375077	-1.756237	-0.001975
C	-1.455918	-1.056586	-1.899595
C	0.974833	1.289770	1.912819
C	2.061674	-0.987813	-1.107114
C	-1.433247	1.444076	-1.638992
C	-0.279338	2.535448	0.155272
C	-0.505617	-1.790720	1.486220
C	-1.051966	2.605078	-0.990788
C	-2.887607	-1.054779	-2.422438
C	0.183740	1.608786	3.179603
C	2.806795	1.185901	-1.575127
C	-1.825401	-1.207838	1.968173
C	3.443307	2.406503	-0.945106
C	3.637776	3.521001	-1.962340
H	2.077763	-1.910408	0.820898
H	1.123284	-2.750032	-0.381852
H	-1.322197	-1.926627	-1.258348
H	-0.769750	-1.199406	-2.741868
H	1.480268	0.332485	2.024340
H	1.770010	2.029710	1.799401
H	2.833318	-1.644792	-1.533617
H	1.357401	-0.772611	-1.921048
H	-2.034514	1.512616	-2.536124
H	0.024136	3.447114	0.657062
H	-1.355724	3.567252	-1.382401
H	-3.596719	-0.877914	-1.615429
H	-3.122911	-2.020992	-2.867855
H	-3.053301	-0.300076	-3.191067
H	-0.323488	2.570970	3.105155
H	0.844054	1.647651	4.045875
H	-0.576459	0.855555	3.386711
H	3.441293	0.824664	-2.399871
H	1.836016	1.460234	-2.015718
H	-1.948654	-0.143668	1.792005
H	-1.929381	-1.421160	3.029419
H	2.808555	2.759903	-0.129051
H	4.402702	2.129815	-0.501681
H	4.091605	4.398768	-1.504070
H	2.686616	3.832467	-2.396487
H	4.287359	3.208086	-2.781433

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	1.787804
O2	C18	1.404415
O2	C11	1.399238
O3	C14	1.211133
N4	C8	1.465673
N4	C14	1.360541
N4	C5	1.424667
C5	C7	1.399963
C5	C6	1.400671
C6	C12	1.392310
C6	C9	1.509439
C7	C10	1.505819
C7	C13	1.389595
C8	H22	1.093003
C8	H23	1.093314
C8	C11	1.511034
C9	H24	1.089059
C9	C16	1.524172
C9	H25	1.095741
C10	H27	1.092099
C10	C17	1.527200
C10	H26	1.088254
C11	H29	1.097634
C11	H28	1.099527
C12	H30	1.082158
C12	C15	1.383282
C13	H31	1.083986
C13	C15	1.383928
C14	C19	1.521138
C15	H32	1.082316
C16	H35	1.089872
C16	H33	1.088754
C16	H34	1.089648
C17	H37	1.089932
C17	H36	1.090239
C17	H38	1.090024
C18	H39	1.101491
C18	C20	1.513917
C18	H40	1.100814
C19	H42	1.087456
C19	H41	1.085672
C20	H43	1.092587
C20	H44	1.092530
C20	C21	1.521410
C21	H45	1.089242
C21	H47	1.091232
C21	H46	1.090963

Total SCF energy

	Value	Units
Total Energy	-1328.96980373	Eh
Nuclear Repulsion	2019.87849917	Eh
Electronic Energy	-3348.84830289	Eh
One Electron Energy	-5830.71136564	Eh
Two Electron Energy	2481.86306275	Eh
Potential Energy	-2653.27940868	Eh
Kinetic Energy	1324.30960496	Eh
Virial Ratio	2.00351896
Dispersion correction	-0.029867460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.97139	-18.51129	0.46010
y	20.04938	-18.53321	1.51616
z	-11.75742	10.79178	-0.96564
μ [Debye]			4.71632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96980373	Eh
Final Single Point Energy	-1328.99967118
Nuclear Repulsion	2019.87849917	Eh
Dispersion correction	-0.029867460	Eh

Report data

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