pretilachlor_CONF739_gas

Title:	pretilachlor_CONF739_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366496
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_CONF739_gas
Cl	-0.983244	-2.564942	1.473407
O	2.026466	-0.785166	-1.444464
O	1.468864	-0.379789	2.279329
N	0.239506	0.445560	0.567112
C	-1.047278	0.932090	0.177314
C	-1.765074	0.298070	-0.841953
C	-1.558822	2.065189	0.827560
C	1.413476	1.060400	-0.048233
C	-1.236803	-0.874677	-1.620330
C	-0.819663	2.789766	1.925009
C	2.513514	0.107002	-0.482386
C	-3.023591	0.796842	-1.168164
C	-2.816373	2.532130	0.463918
C	0.400490	-0.262337	1.719408
C	-3.551226	1.899086	-0.523096
C	-0.836044	-0.481553	-3.040158
C	-1.349967	2.473226	3.322165
C	2.792382	-1.953164	-1.602133
C	-0.827157	-0.973431	2.272250
C	4.159170	-1.723621	-2.232207
C	4.090989	-1.029884	-3.584359
H	1.055512	1.615492	-0.915230
H	1.865580	1.789085	0.633537
H	-2.011703	-1.644176	-1.659662
H	-0.384062	-1.319476	-1.117136
H	0.248819	2.581814	1.893097
H	-0.917408	3.863647	1.750568
H	3.324322	0.731840	-0.885898
H	2.921432	-0.423622	0.382646
H	-3.596640	0.303784	-1.944423
H	-3.220529	3.405687	0.962270
H	-4.532067	2.269191	-0.791646
H	-0.464858	-1.348704	-3.586618
H	-0.041454	0.262833	-3.031908
H	-1.677135	-0.070188	-3.599525
H	-1.195185	1.429199	3.591676
H	-2.417641	2.676632	3.398021
H	-0.840637	3.077560	4.072518
H	2.912727	-2.463384	-0.635913
H	2.200064	-2.611439	-2.242997
H	-1.762767	-0.442159	2.121425
H	-0.670624	-1.151953	3.332969
H	4.799779	-1.155526	-1.551078
H	4.638670	-2.700838	-2.337840
H	3.632080	-0.044634	-3.507503
H	3.500080	-1.608659	-4.296006
H	5.085285	-0.899279	-4.011118

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	1.787574
O2	C18	1.405598
O2	C11	1.399562
O3	C14	1.211912
N4	C8	1.461124
N4	C14	1.361918
N4	C5	1.429849
C5	C7	1.403001
C5	C6	1.398613
C6	C12	1.392499
C6	C9	1.503422
C7	C13	1.389858
C7	C10	1.508563
C8	H23	1.095532
C8	C11	1.519059
C8	H22	1.089931
C9	C16	1.526783
C9	H24	1.092770
C9	H25	1.085457
C10	H27	1.092339
C10	C17	1.527568
C10	H26	1.088998
C11	H29	1.093727
C11	H28	1.100297
C12	H30	1.083545
C12	C15	1.381830
C13	H31	1.083881
C13	C15	1.383817
C14	C19	1.522631
C15	H32	1.082195
C16	H33	1.090114
C16	H35	1.090663
C16	H34	1.088830
C17	H36	1.089305
C17	H37	1.089521
C17	H38	1.089801
C18	C20	1.522430
C18	H39	1.099267
C18	H40	1.093103
C19	H42	1.086967
C19	H41	1.086446
C20	H43	1.094097
C20	C21	1.521261
C20	H44	1.093632
C21	H47	1.089865
C21	H46	1.091144
C21	H45	1.089597

Total SCF energy

	Value	Units
Total Energy	-1328.96983605	Eh
Nuclear Repulsion	1987.61301973	Eh
Electronic Energy	-3316.58285578	Eh
One Electron Energy	-5766.68164592	Eh
Two Electron Energy	2450.09879014	Eh
Potential Energy	-2653.27523211	Eh
Kinetic Energy	1324.30539606	Eh
Virial Ratio	2.00352218
Dispersion correction	-0.028048963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39604	-13.74005	-0.34400
y	9.55812	-8.68629	0.87183
z	-15.53109	15.11137	-0.41971
μ [Debye]			2.61024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96983605	Eh
Final Single Point Energy	-1328.99788501
Nuclear Repulsion	1987.61301973	Eh
Dispersion correction	-0.028048963	Eh

Report data

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