pretilachlor_CONF275_gas

Title:	pretilachlor_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366583
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_CONF275_gas
Cl	-1.973656	-2.586452	1.179100
O	2.813204	0.215253	-1.785608
O	1.264320	-1.394149	1.888222
N	0.033980	-0.036913	0.569983
C	-1.201261	0.636975	0.332764
C	-1.983781	0.285036	-0.771497
C	-1.590054	1.672380	1.193940
C	1.237293	0.490502	-0.067808
C	-1.576393	-0.769310	-1.762665
C	-0.741165	2.136961	2.348668
C	1.999312	-0.524935	-0.913279
C	-3.174376	0.972346	-0.984669
C	-2.790730	2.327908	0.948156
C	0.181508	-0.963912	1.554670
C	-3.582043	1.981595	-0.132706
C	-0.967923	-0.166131	-3.028024
C	0.085932	3.370935	1.988726
C	3.589564	-0.566454	-2.658055
C	-1.081444	-1.462928	2.241527
C	4.762612	-1.273207	-1.991742
C	5.687375	-0.321274	-1.247711
H	0.918770	1.306096	-0.716500
H	1.905967	0.915298	0.686612
H	-2.458188	-1.354664	-2.032153
H	-0.879077	-1.473260	-1.311852
H	-1.393016	2.377462	3.191953
H	-0.071364	1.352293	2.701276
H	2.580804	-1.190485	-0.269574
H	1.293423	-1.151003	-1.477420
H	-3.793819	0.699251	-1.830852
H	-3.105446	3.121490	1.615746
H	-4.516430	2.498048	-0.309326
H	-0.059541	0.398233	-2.815123
H	-1.665771	0.513112	-3.518573
H	-0.709289	-0.948121	-3.742664
H	0.683959	3.700100	2.838522
H	-0.554616	4.199863	1.687234
H	0.765382	3.164444	1.162304
H	2.960291	-1.303498	-3.179392
H	3.968590	0.123136	-3.417087
H	-1.766681	-0.665509	2.520443
H	-0.782940	-2.014451	3.128719
H	4.406986	-2.054097	-1.314144
H	5.316423	-1.795860	-2.777043
H	6.088044	0.443268	-1.915883
H	6.532303	-0.853562	-0.811550
H	5.166865	0.191774	-0.439761

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	1.785245
O2	C18	1.405334
O2	C11	1.404014
O3	C14	1.211958
N4	C8	1.460447
N4	C14	1.360404
N4	C5	1.426961
C5	C7	1.401730
C5	C6	1.398424
C6	C9	1.503338
C6	C12	1.391170
C7	C10	1.506600
C7	C13	1.389874
C8	H23	1.093950
C8	H22	1.089703
C8	C11	1.525322
C9	H25	1.088590
C9	C16	1.528134
C9	H24	1.092166
C10	H27	1.090261
C10	H26	1.092648
C10	C17	1.528509
C11	H28	1.093364
C11	H29	1.099316
C12	C15	1.382251
C12	H30	1.083659
C13	C15	1.383608
C13	H31	1.083741
C14	C19	1.521788
C15	H32	1.082126
C16	H33	1.090409
C16	H35	1.090463
C16	H34	1.090413
C17	H36	1.090018
C17	H38	1.089617
C17	H37	1.090101
C18	C20	1.522995
C18	H39	1.100459
C18	H40	1.093309
C19	H41	1.087760
C19	H42	1.086458
C20	C21	1.521494
C20	H43	1.093343
C20	H44	1.093879
C21	H45	1.091565
C21	H47	1.089464
C21	H46	1.089711

Total SCF energy

	Value	Units
Total Energy	-1328.97108651	Eh
Nuclear Repulsion	1957.90661472	Eh
Electronic Energy	-3286.87770123	Eh
One Electron Energy	-5706.92199046	Eh
Two Electron Energy	2420.04428923	Eh
Potential Energy	-2653.27420939	Eh
Kinetic Energy	1324.30312288	Eh
Virial Ratio	2.00352485
Dispersion correction	-0.026944360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.03276	-22.61300	-0.58024
y	13.52541	-12.74625	0.77916
z	-13.42386	13.10810	-0.31576
μ [Debye]			2.59646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97108651	Eh
Final Single Point Energy	-1328.99803087
Nuclear Repulsion	1957.90661472	Eh
Dispersion correction	-0.026944360	Eh

Report data

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