pretilachlor_CONF57_octanol

Title:	pretilachlor_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366328
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_CONF57_octanol
Cl	-2.488572	-1.693520	2.406569
O	2.466917	0.264352	-1.090686
O	0.253194	-3.181580	1.077501
N	0.272628	-0.958581	0.661781
C	-0.426287	0.227298	0.281577
C	-0.811356	0.407094	-1.055635
C	-0.690457	1.200005	1.254287
C	1.716004	-0.881223	0.863872
C	-0.537769	-0.604007	-2.141477
C	-0.273889	1.064814	2.696024
C	2.550512	-0.954458	-0.397741
C	-1.474572	1.582659	-1.396106
C	-1.359280	2.358079	0.867409
C	-0.348204	-2.146217	0.839467
C	-1.749426	2.551273	-0.445806
C	-1.792080	-1.082258	-2.867864
C	0.810501	2.065742	3.089468
C	3.269008	0.309068	-2.249180
C	-1.864804	-2.160918	0.789234
C	3.266136	1.714009	-2.816316
C	1.897487	2.211279	-3.257047
H	1.945009	0.049114	1.385200
H	2.014023	-1.692588	1.525178
H	-0.004770	-1.468860	-1.749367
H	0.134760	-0.148972	-2.873523
H	-1.150606	1.230115	3.326830
H	0.063276	0.052374	2.915241
H	3.589761	-1.155708	-0.099598
H	2.232041	-1.800354	-1.022307
H	-1.772540	1.746101	-2.424870
H	-1.580862	3.114952	1.610948
H	-2.268137	3.457980	-0.730489
H	-1.529743	-1.828957	-3.618557
H	-2.301366	-0.268543	-3.385062
H	-2.509595	-1.540766	-2.185764
H	1.092478	1.933192	4.134924
H	0.470080	3.095036	2.969643
H	1.711734	1.946389	2.486424
H	4.300599	0.014506	-2.008407
H	2.904535	-0.406658	-3.000864
H	-2.203077	-3.173824	0.587028
H	-2.306991	-1.484194	0.065929
H	3.692395	2.399331	-2.077868
H	3.950728	1.720307	-3.668327
H	1.196435	2.273696	-2.424330
H	1.460141	1.556000	-4.013204
H	1.969483	3.208475	-3.693472

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	1.795361
O2	C18	1.409772
O2	C11	1.404514
O3	C14	1.220785
N4	C8	1.459507
N4	C14	1.351845
N4	C5	1.428057
C5	C7	1.400753
C5	C6	1.403118
C6	C12	1.392023
C6	C9	1.508717
C7	C10	1.506788
C7	C13	1.392169
C8	H22	1.090758
C8	H23	1.088326
C8	C11	1.514409
C9	H25	1.093272
C9	H24	1.088949
C9	C16	1.526322
C10	H27	1.089390
C10	H26	1.092645
C10	C17	1.527271
C11	H28	1.099741
C11	H29	1.098657
C12	C15	1.384496
C12	H30	1.083445
C13	H31	1.083884
C13	C15	1.383500
C14	C19	1.517503
C15	H32	1.082693
C16	H33	1.090835
C16	H34	1.090412
C16	H35	1.091017
C17	H36	1.090898
C17	H37	1.090729
C17	H38	1.090930
C18	C20	1.515094
C18	H39	1.099508
C18	H40	1.100061
C19	H41	1.086874
C19	H42	1.084737
C20	H44	1.092991
C20	C21	1.521421
C20	H43	1.093923
C21	H45	1.090315
C21	H47	1.090894
C21	H46	1.091987

Solvation input


CPCM Dielectric	-0.02619122Eh
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	-1328.99708609	Eh
Nuclear Repulsion	2010.48196895	Eh
Electronic Energy	-3339.47905504	Eh
One Electron Energy	-5812.68356810	Eh
Two Electron Energy	2473.20451306	Eh
Potential Energy	-2653.24119784	Eh
Kinetic Energy	1324.24411175	Eh
Virial Ratio	2.00358920
Dispersion correction	-0.028905351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.50870	-17.05116	0.45754
y	15.20544	-13.91429	1.29115
z	-20.44354	19.01611	-1.42743
μ [Debye]			5.02863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99708609	Eh
Final Single Point Energy	-1329.02599144
CPCM Dielectric	-0.02619122	Eh
Nuclear Repulsion	2010.48196895	Eh
Dispersion correction	-0.028905351	Eh

Report data

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