pretilachlor_CONF155_gas

Title:	pretilachlor_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366637
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_CONF155_gas
Cl	-1.752674	-2.611323	1.302923
O	3.056342	0.466488	-1.272965
O	1.219544	-1.084869	2.273339
N	0.050926	0.132324	0.775037
C	-1.197134	0.687055	0.362171
C	-1.825832	0.204384	-0.789653
C	-1.756608	1.735776	1.105518
C	1.278050	0.715455	0.240110
C	-1.228780	-0.861023	-1.666571
C	-1.073269	2.342983	2.302501
C	2.199398	-0.283546	-0.451200
C	-3.041475	0.767951	-1.165843
C	-2.975510	2.265037	0.698074
C	0.152569	-0.745511	1.809276
C	-3.618853	1.784950	-0.429140
C	-0.532343	-0.273495	-2.893490
C	-0.279795	3.597141	1.935676
C	4.207117	-0.217256	-1.693207
C	-1.140718	-1.317279	2.370788
C	3.948104	-1.324929	-2.705870
C	5.248391	-1.962609	-3.174599
H	0.976153	1.466443	-0.489589
H	1.826026	1.232203	1.032977
H	-2.026961	-1.532018	-1.992909
H	-0.532498	-1.480472	-1.103414
H	-1.831320	2.606987	3.043798
H	-0.408124	1.632108	2.794346
H	2.764477	-0.860594	0.288461
H	1.600798	-0.996696	-1.032335
H	-3.542894	0.392149	-2.049835
H	-3.423001	3.065683	1.275277
H	-4.570640	2.202403	-0.730535
H	-1.222093	0.320048	-3.494826
H	-0.136102	-1.066722	-3.528372
H	0.301425	0.373254	-2.618653
H	0.511688	3.375237	1.220406
H	0.184693	4.033861	2.819981
H	-0.924279	4.353197	1.486628
H	4.861365	0.536524	-2.139654
H	4.746032	-0.634225	-0.828154
H	-1.934773	-0.582399	2.480271
H	-0.918908	-1.763589	3.336263
H	3.306652	-2.095859	-2.270136
H	3.402132	-0.911172	-3.557883
H	5.903200	-1.231030	-3.650904
H	5.062150	-2.755834	-3.898084
H	5.799541	-2.403049	-2.341659

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	1.785882
O2	C11	1.404351
O2	C18	1.402994
O3	C14	1.212004
N4	C8	1.460145
N4	C14	1.360359
N4	C5	1.426828
C5	C7	1.401924
C5	C6	1.398188
C6	C9	1.503512
C6	C12	1.391731
C7	C13	1.389910
C7	C10	1.506128
C8	C11	1.524728
C8	H23	1.093592
C8	H22	1.089764
C9	H25	1.088885
C9	C16	1.528249
C9	H24	1.092622
C10	H26	1.092639
C10	C17	1.528749
C10	H27	1.090721
C11	H29	1.097553
C11	H28	1.095170
C12	C15	1.382166
C12	H30	1.083554
C13	H31	1.083718
C13	C15	1.383830
C14	C19	1.521449
C15	H32	1.082130
C16	H34	1.090546
C16	H33	1.090712
C16	H35	1.090408
C17	H38	1.090241
C17	H36	1.089632
C17	H37	1.090169
C18	H40	1.101185
C18	H39	1.093407
C18	C20	1.522995
C19	H42	1.086524
C19	H41	1.087455
C20	H44	1.093255
C20	C21	1.522199
C20	H43	1.093461
C21	H47	1.091578
C21	H46	1.089643
C21	H45	1.091260

Total SCF energy

	Value	Units
Total Energy	-1328.97122244	Eh
Nuclear Repulsion	1950.34306868	Eh
Electronic Energy	-3279.31429112	Eh
One Electron Energy	-5691.75644060	Eh
Two Electron Energy	2412.44214948	Eh
Potential Energy	-2653.26928352	Eh
Kinetic Energy	1324.29806108	Eh
Virial Ratio	2.00352878
Dispersion correction	-0.026706915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.43070	-21.00994	-0.57924
y	10.90239	-10.17291	0.72948
z	-17.22425	16.80329	-0.42096
μ [Debye]			2.59819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97122244	Eh
Final Single Point Energy	-1328.99792936
Nuclear Repulsion	1950.34306868	Eh
Dispersion correction	-0.026706915	Eh

Report data

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