pretilachlor_CONF635_gas

Title:	pretilachlor_CONF635_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366518
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_CONF635_gas
Cl	-2.383605	-1.586022	2.433260
O	2.256787	0.294737	-1.451937
O	0.399189	-2.843033	0.958863
N	0.206422	-0.630337	0.535880
C	-0.591813	0.481550	0.139368
C	-1.022782	0.590393	-1.188611
C	-0.902108	1.463081	1.091574
C	1.637623	-0.434545	0.721635
C	-0.716166	-0.436071	-2.250052
C	-0.421392	1.359279	2.517937
C	2.486484	-0.709689	-0.502608
C	-1.773482	1.705214	-1.547320
C	-1.650131	2.561885	0.684555
C	-0.300410	-1.875364	0.751814
C	-2.083330	2.684932	-0.623662
C	-1.960696	-1.085686	-2.852113
C	-1.413199	1.860253	3.560588
C	2.881650	0.083752	-2.691640
C	-1.814768	-2.006207	0.790969
C	4.395585	0.252003	-2.665866
C	4.838238	1.608262	-2.137096
H	1.800713	0.596417	1.039267
H	1.974347	-1.083194	1.530530
H	-0.058094	-1.212863	-1.865463
H	-0.153644	0.055076	-3.047836
H	-0.176688	0.323018	2.747314
H	0.515721	1.917889	2.617382
H	3.537451	-0.731578	-0.179212
H	2.258675	-1.706515	-0.905232
H	-2.108178	1.811639	-2.572333
H	-1.902701	3.333937	1.398971
H	-2.662394	3.548789	-0.922895
H	-2.621941	-0.353584	-3.315103
H	-2.545604	-1.620710	-2.103755
H	-1.680815	-1.805506	-3.621448
H	-1.037557	1.655444	4.562764
H	-2.374717	1.359173	3.454892
H	-1.583771	2.934701	3.498090
H	2.626757	-0.910589	-3.088576
H	2.448225	0.822037	-3.371759
H	-2.078634	-3.043960	0.605560
H	-2.341311	-1.359869	0.095440
H	4.860184	-0.547662	-2.082055
H	4.756748	0.114200	-3.688955
H	4.422629	2.420518	-2.735762
H	5.923509	1.705030	-2.159073
H	4.512582	1.764810	-1.109129

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	1.788086
O2	C18	1.404219
O2	C11	1.401020
O3	C14	1.211896
N4	C14	1.361469
N4	C8	1.456426
N4	C5	1.425024
C5	C6	1.400396
C5	C7	1.402278
C6	C9	1.508078
C6	C12	1.391060
C7	C10	1.508766
C7	C13	1.390170
C8	C11	1.514939
C8	H23	1.090156
C8	H22	1.091041
C9	C16	1.527525
C9	H25	1.092756
C9	H24	1.088289
C10	C17	1.523738
C10	H27	1.095498
C10	H26	1.089188
C11	H28	1.099816
C11	H29	1.098938
C12	C15	1.381665
C12	H30	1.083513
C13	C15	1.383558
C13	H31	1.081779
C14	C19	1.520504
C15	H32	1.082176
C16	H35	1.090115
C16	H33	1.089761
C16	H34	1.090141
C17	H37	1.089390
C17	H36	1.089684
C17	H38	1.089697
C18	H40	1.093382
C18	C20	1.523474
C18	H39	1.100565
C19	H41	1.086707
C19	H42	1.085708
C20	C21	1.521505
C20	H44	1.093682
C20	H43	1.093687
C21	H47	1.089622
C21	H45	1.091280
C21	H46	1.089798

Total SCF energy

	Value	Units
Total Energy	-1328.97113818	Eh
Nuclear Repulsion	1984.51398597	Eh
Electronic Energy	-3313.48512414	Eh
One Electron Energy	-5760.27859298	Eh
Two Electron Energy	2446.79346884	Eh
Potential Energy	-2653.27381950	Eh
Kinetic Energy	1324.30268132	Eh
Virial Ratio	2.00352522
Dispersion correction	-0.027547504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.80856	-18.51722	0.29134
y	11.34110	-10.44874	0.89236
z	-17.25681	16.25497	-1.00183
μ [Debye]			3.48963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97113818	Eh
Final Single Point Energy	-1328.99868568
Nuclear Repulsion	1984.51398597	Eh
Dispersion correction	-0.027547504	Eh

Report data

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