pretilachlor_CONF14_gas

Title:	pretilachlor_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366650
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_CONF14_gas
Cl	-1.850203	-2.471899	1.323437
O	2.778569	0.798238	-0.828456
O	1.376499	-2.169635	0.138329
N	0.068411	-0.417878	-0.463183
C	-0.999043	0.479618	-0.167411
C	-2.235978	0.280082	-0.802796
C	-0.797010	1.547087	0.716321
C	0.747846	-0.256090	-1.739555
C	-2.455201	-0.868470	-1.756009
C	0.503187	1.782588	1.444093
C	1.747523	0.893959	-1.763165
C	-3.263380	1.175659	-0.537420
C	-1.864166	2.406260	0.965673
C	0.461048	-1.412456	0.379249
C	-3.082805	2.229792	0.341824
C	-3.861788	-1.453522	-1.740281
C	1.096006	3.169198	1.209032
C	3.789308	-0.131676	-1.144240
C	-0.337401	-1.583166	1.663600
C	4.864104	-0.075199	-0.077583
C	4.364776	-0.452985	1.310101
H	1.222392	-1.201368	-1.998737
H	0.000979	-0.054650	-2.511561
H	-1.748187	-1.666703	-1.532514
H	-2.219789	-0.537829	-2.773863
H	0.329493	1.650257	2.517402
H	1.248929	1.043408	1.160271
H	2.140568	0.972105	-2.789038
H	1.222047	1.830547	-1.557816
H	-4.226862	1.044118	-1.010870
H	-1.733928	3.225023	1.662699
H	-3.899902	2.909397	0.545683
H	-4.153086	-1.741739	-0.730791
H	-3.902176	-2.343968	-2.366996
H	-4.610994	-0.760962	-2.123283
H	1.304257	3.335999	0.153070
H	2.036541	3.273140	1.749016
H	0.432365	3.965522	1.545634
H	3.389009	-1.150648	-1.200960
H	4.225199	0.107226	-2.126166
H	-0.610999	-0.649359	2.146804
H	0.251891	-2.188724	2.346614
H	5.659501	-0.760976	-0.381334
H	5.309548	0.923024	-0.061036
H	3.637238	0.268464	1.680739
H	5.187748	-0.486119	2.024386
H	3.884928	-1.432067	1.303335

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	1.787212
O2	C11	1.394955
O2	C18	1.409274
O3	C14	1.212193
N4	C5	1.425636
N4	C8	1.454968
N4	C14	1.361264
C5	C6	1.404826
C5	C7	1.400461
C6	C12	1.388538
C6	C9	1.508591
C7	C13	1.392543
C7	C10	1.508517
C8	H22	1.088999
C8	C11	1.523983
C8	H23	1.092878
C9	H24	1.089493
C9	C16	1.523489
C9	H25	1.095796
C10	H27	1.087692
C10	C17	1.526229
C10	H26	1.095296
C11	H28	1.101366
C11	H29	1.093385
C12	C15	1.384512
C12	H30	1.081552
C13	C15	1.380366
C13	H31	1.083134
C14	C19	1.521913
C15	H32	1.082159
C16	H35	1.089789
C16	H34	1.089632
C16	H33	1.089492
C17	H38	1.089886
C17	H36	1.089150
C17	H37	1.089492
C18	H40	1.100570
C18	C20	1.515300
C18	H39	1.096248
C19	H41	1.086433
C19	H42	1.086496
C20	C21	1.522405
C20	H43	1.093257
C20	H44	1.093226
C21	H47	1.090368
C21	H46	1.090222
C21	H45	1.089575

Total SCF energy

	Value	Units
Total Energy	-1328.97383259	Eh
Nuclear Repulsion	2011.19268781	Eh
Electronic Energy	-3340.16652040	Eh
One Electron Energy	-5813.73068015	Eh
Two Electron Energy	2473.56415974	Eh
Potential Energy	-2653.27102835	Eh
Kinetic Energy	1324.29719575	Eh
Virial Ratio	2.00353141
Dispersion correction	-0.028819167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.00039	-16.33703	-0.33663
y	13.23348	-12.23812	0.99536
z	-6.19314	5.78921	-0.40392
μ [Debye]			2.86132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97383259	Eh
Final Single Point Energy	-1329.00265176
Nuclear Repulsion	2011.19268781	Eh
Dispersion correction	-0.028819167	Eh

Report data

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