pretilachlor_CONF1139_gas

Title:	pretilachlor_CONF1139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366663
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_CONF1139_gas
Cl	-2.273348	-3.342122	1.164682
O	2.327672	-0.371252	-1.183137
O	0.489723	-2.484683	1.946751
N	0.276651	-0.434816	1.031673
C	-0.522856	0.593188	0.450021
C	-1.038943	0.426146	-0.848630
C	-0.768271	1.756287	1.186653
C	1.707974	-0.197913	1.189240
C	-0.851071	-0.870255	-1.596911
C	-0.296673	1.945221	2.606357
C	2.586335	-0.823384	0.115139
C	-1.767490	1.474117	-1.397717
C	-1.504067	2.778773	0.593110
C	-0.222528	-1.604860	1.522898
C	-1.992296	2.645026	-0.690370
C	-1.265167	-0.852491	-3.060455
C	0.745753	3.050927	2.760793
C	2.707972	0.952035	-1.460777
C	-1.738643	-1.712789	1.618385
C	2.362776	1.266797	-2.902436
C	3.050316	0.356783	-3.909695
H	1.861407	0.880359	1.224614
H	2.030662	-0.593756	2.154208
H	-1.414905	-1.663348	-1.095262
H	0.194283	-1.165802	-1.532479
H	-1.164208	2.195049	3.223469
H	0.095717	1.013286	3.013091
H	3.635068	-0.640562	0.396633
H	2.436433	-1.903224	0.109811
H	-2.173779	1.380156	-2.395197
H	-1.707254	3.682094	1.156330
H	-2.563750	3.446049	-1.140867
H	-2.332145	-0.670158	-3.192984
H	-1.047054	-1.818951	-3.512854
H	-0.719433	-0.097021	-3.628037
H	1.640592	2.848066	2.172041
H	1.050447	3.151366	3.802473
H	0.357169	4.016103	2.436140
H	2.192093	1.668444	-0.806649
H	3.788951	1.081020	-1.292770
H	-2.279986	-0.994370	1.010465
H	-2.017703	-1.546440	2.660331
H	1.277124	1.214034	-3.023189
H	2.638766	2.307805	-3.089149
H	2.793783	0.639344	-4.930666
H	2.760519	-0.683348	-3.769876
H	4.136429	0.413914	-3.816829

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	1.773833
O2	C11	1.398875
O2	C18	1.404564
O3	C14	1.208735
N4	C8	1.459327
N4	C14	1.363629
N4	C5	1.426297
C5	C6	1.407389
C5	C7	1.398447
C6	C12	1.389432
C6	C9	1.508601
C7	C13	1.392540
C7	C10	1.507866
C8	C11	1.521981
C8	H23	1.091779
C8	H22	1.089708
C9	H25	1.088239
C9	H24	1.094786
C9	C16	1.521102
C10	H27	1.089911
C10	H26	1.093553
C10	C17	1.527445
C11	H28	1.101137
C11	H29	1.090208
C12	C15	1.386328
C12	H30	1.081141
C13	H31	1.083739
C13	C15	1.379702
C14	C19	1.522948
C15	H32	1.082195
C16	H34	1.089166
C16	H33	1.090528
C16	H35	1.091197
C17	H37	1.089965
C17	H38	1.089937
C17	H36	1.090192
C18	H39	1.098752
C18	H40	1.101535
C18	C20	1.515459
C19	H42	1.091420
C19	H41	1.085700
C20	H44	1.093037
C20	H43	1.093620
C20	C21	1.521646
C21	H45	1.089969
C21	H46	1.088763
C21	H47	1.091572

Total SCF energy

	Value	Units
Total Energy	-1328.97083334	Eh
Nuclear Repulsion	1993.99260645	Eh
Electronic Energy	-3322.96343979	Eh
One Electron Energy	-5778.96240828	Eh
Two Electron Energy	2455.99896849	Eh
Potential Energy	-2653.27318911	Eh
Kinetic Energy	1324.30235577	Eh
Virial Ratio	2.00352524
Dispersion correction	-0.028260881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.73490	-17.62123	0.11367
y	22.78434	-20.73352	2.05083
z	-15.15179	15.03337	-0.11842
μ [Debye]			5.22945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97083334	Eh
Final Single Point Energy	-1328.99909422
Nuclear Repulsion	1993.99260645	Eh
Dispersion correction	-0.028260881	Eh

Report data

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