pretilachlor_CONF315_gas

Title:	pretilachlor_CONF315_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366572
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_CONF315_gas
Cl	-1.969819	-1.236985	2.845881
O	2.154861	0.320459	-1.165537
O	-0.263636	-3.509717	0.944349
N	0.066875	-1.413670	0.149157
C	-0.423781	-0.083609	-0.020769
C	-1.262725	0.206146	-1.100756
C	-0.043634	0.905328	0.897964
C	1.439361	-1.750353	-0.224642
C	-1.699033	-0.834145	-2.103148
C	0.916068	0.590584	2.014965
C	1.944444	-1.028122	-1.453551
C	-1.745390	1.506565	-1.233755
C	-0.545988	2.187250	0.725972
C	-0.672715	-2.384555	0.760122
C	-1.393269	2.487905	-0.328991
C	-1.387678	-0.460487	-3.549916
C	0.850657	1.524886	3.214455
C	2.426020	1.125980	-2.280288
C	-2.068198	-2.001938	1.233200
C	2.345150	2.583032	-1.871964
C	3.314551	2.964826	-0.763570
H	2.121795	-1.566367	0.611010
H	1.471798	-2.821544	-0.419935
H	-2.778527	-0.990178	-2.006030
H	-1.238662	-1.796395	-1.881060
H	0.748037	-0.428926	2.362472
H	1.929358	0.603118	1.601356
H	2.878632	-1.518060	-1.768192
H	1.233057	-1.156051	-2.282916
H	-2.413754	1.747772	-2.051465
H	-0.280050	2.968801	1.424632
H	-1.781397	3.492252	-0.439974
H	-1.905896	0.445646	-3.862211
H	-1.691347	-1.259531	-4.225997
H	-0.320617	-0.289863	-3.693750
H	-0.161742	1.583255	3.614589
H	1.179231	2.536679	2.975896
H	1.500557	1.158944	4.008690
H	3.421879	0.897570	-2.692539
H	1.698320	0.931968	-3.082996
H	-2.647200	-2.915015	1.341000
H	-2.591500	-1.309949	0.579457
H	2.542022	3.187094	-2.762078
H	1.320037	2.804529	-1.564796
H	4.348072	2.758095	-1.047135
H	3.106403	2.416456	0.154008
H	3.243517	4.028130	-0.535276

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	1.787616
O2	C11	1.394955
O2	C18	1.401806
O3	C14	1.211311
N4	C8	1.461779
N4	C14	1.364877
N4	C5	1.427824
C5	C7	1.402347
C5	C6	1.397912
C6	C12	1.393465
C6	C9	1.509092
C7	C13	1.387539
C7	C10	1.505916
C8	H23	1.089331
C8	H22	1.094478
C8	C11	1.512264
C9	H24	1.095028
C9	C16	1.526335
C9	H25	1.089582
C10	H26	1.090136
C10	H27	1.094526
C10	C17	1.521833
C11	H29	1.100129
C11	H28	1.100793
C12	C15	1.380440
C12	H30	1.083301
C13	C15	1.386083
C13	H31	1.081513
C14	C19	1.522357
C15	H32	1.082439
C16	H35	1.090147
C16	H34	1.089849
C16	H33	1.089566
C17	H38	1.089538
C17	H37	1.090228
C17	H36	1.090168
C18	H40	1.100694
C18	C20	1.515345
C18	H39	1.101752
C19	H42	1.086312
C19	H41	1.086542
C20	C21	1.521198
C20	H44	1.092827
C20	H43	1.093596
C21	H47	1.089853
C21	H46	1.089029
C21	H45	1.091473

Total SCF energy

	Value	Units
Total Energy	-1328.96933534	Eh
Nuclear Repulsion	2040.53127715	Eh
Electronic Energy	-3369.50061249	Eh
One Electron Energy	-5872.26045605	Eh
Two Electron Energy	2502.75984356	Eh
Potential Energy	-2653.27629837	Eh
Kinetic Energy	1324.30696302	Eh
Virial Ratio	2.00352061
Dispersion correction	-0.030331217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.65462	-16.58154	0.07308
y	16.78377	-15.73628	1.04750
z	-19.28258	17.92873	-1.35384
μ [Debye]			4.35492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96933534	Eh
Final Single Point Energy	-1328.99966656
Nuclear Repulsion	2040.53127715	Eh
Dispersion correction	-0.030331217	Eh

Report data

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