pretilachlor_CONF613_octanol

Title:	pretilachlor_CONF613_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366325
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_CONF613_octanol
Cl	-2.444657	-2.240127	1.398510
O	2.454738	0.763836	-1.323786
O	0.799302	-2.781911	0.497907
N	0.075321	-0.795314	-0.290956
C	-0.765988	0.353589	-0.175277
C	-1.952431	0.382435	-0.927267
C	-0.384856	1.429844	0.636729
C	0.830515	-0.979220	-1.530136
C	-2.355406	-0.772309	-1.811146
C	0.874536	1.438141	1.467416
C	2.302646	-0.628629	-1.452873
C	-2.745260	1.522775	-0.861212
C	-1.214619	2.549074	0.672503
C	0.103662	-1.786761	0.627056
C	-2.379118	2.599872	-0.070555
C	-3.855864	-1.012497	-1.909326
C	0.641207	1.771515	2.937874
C	3.737719	1.244915	-1.664256
C	-0.804957	-1.661585	1.835795
C	4.857677	0.817624	-0.728941
C	4.633591	1.206793	0.723736
H	0.741153	-2.017854	-1.851451
H	0.363466	-0.369224	-2.303644
H	-1.883288	-1.689677	-1.460462
H	-1.956035	-0.602358	-2.816692
H	1.389463	0.481377	1.399081
H	1.563626	2.174172	1.045389
H	2.786764	-1.170639	-0.632217
H	2.766273	-0.983516	-2.384725
H	-3.663006	1.576696	-1.432165
H	-0.937486	3.398404	1.284833
H	-3.006318	3.481592	-0.034265
H	-4.048164	-1.924284	-2.476010
H	-4.380852	-0.205081	-2.419876
H	-4.305776	-1.135350	-0.923505
H	0.256899	2.782035	3.077878
H	1.579746	1.705100	3.490121
H	-0.064474	1.082490	3.404895
H	3.989284	0.946530	-2.692225
H	3.656022	2.335258	-1.658757
H	-0.907850	-0.652207	2.221999
H	-0.429266	-2.307491	2.625168
H	5.031473	-0.259544	-0.804953
H	5.771367	1.291165	-1.100081
H	3.781988	0.684667	1.161367
H	4.454591	2.279256	0.826462
H	5.506239	0.962692	1.331264

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	1.792915
O2	C11	1.406682
O2	C18	1.411877
O3	C14	1.221032
N4	C14	1.351487
N4	C5	1.428692
N4	C8	1.462774
C5	C6	1.404980
C5	C7	1.401050
C6	C12	1.390437
C6	C9	1.508995
C7	C13	1.393722
C7	C10	1.508701
C8	C11	1.515273
C8	H23	1.090204
C8	H22	1.090866
C9	H25	1.095218
C9	C16	1.522729
C9	H24	1.089697
C10	H27	1.093020
C10	C17	1.525722
C10	H26	1.088677
C11	H29	1.099656
C11	H28	1.096185
C12	C15	1.385401
C12	H30	1.082198
C13	C15	1.382307
C13	H31	1.083103
C14	C19	1.517336
C15	H32	1.082648
C16	H35	1.090576
C16	H33	1.090626
C16	H34	1.090043
C17	H36	1.090158
C17	H37	1.090983
C17	H38	1.091261
C18	C20	1.520427
C18	H39	1.099563
C18	H40	1.093413
C19	H42	1.086944
C19	H41	1.085626
C20	H44	1.093991
C20	C21	1.520506
C20	H43	1.093743
C21	H46	1.092140
C21	H47	1.090958
C21	H45	1.090580

Solvation input


CPCM Dielectric	-0.02599466Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99513501	Eh
Nuclear Repulsion	1990.56786275	Eh
Electronic Energy	-3319.56299775	Eh
One Electron Energy	-5773.00470396	Eh
Two Electron Energy	2453.44170620	Eh
Potential Energy	-2653.22806701	Eh
Kinetic Energy	1324.23293200	Eh
Virial Ratio	2.00359620
Dispersion correction	-0.027891729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.05172	-19.46728	0.58444
y	14.77590	-13.17750	1.59840
z	-4.99528	4.51955	-0.47573
μ [Debye]			4.49170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99513501	Eh
Final Single Point Energy	-1329.02302674
CPCM Dielectric	-0.02599466	Eh
Nuclear Repulsion	1990.56786275	Eh
Dispersion correction	-0.027891729	Eh

Report data

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