pretilachlor_CONF1652_octanol

Title:	pretilachlor_CONF1652_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366394
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_CONF1652_octanol
Cl	-1.193657	-1.759336	3.133701
O	3.210868	0.122883	-1.265063
O	0.428564	-2.448212	0.636799
N	-0.261460	-0.495148	-0.254796
C	-1.211957	0.566093	-0.365113
C	-2.111444	0.535038	-1.439387
C	-1.198027	1.628230	0.548108
C	0.923102	-0.426466	-1.105449
C	-2.179109	-0.615414	-2.408578
C	-0.253752	1.695625	1.722182
C	2.117515	0.182699	-0.386593
C	-3.004731	1.589725	-1.588537
C	-2.110197	2.664927	0.357702
C	-0.403073	-1.559509	0.566353
C	-3.004797	2.649980	-0.697555
C	-3.240756	-1.640815	-2.018484
C	-0.955446	1.943513	3.053686
C	4.403306	0.612299	-0.692751
C	-1.661938	-1.640032	1.410535
C	5.546123	0.443410	-1.671874
C	5.833778	-1.006776	-2.032722
H	1.175482	-1.426791	-1.458664
H	0.676483	0.175339	-1.980245
H	-1.216096	-1.116889	-2.504456
H	-2.415093	-0.222643	-3.399813
H	0.333053	0.781979	1.800978
H	0.469595	2.496988	1.546746
H	1.900308	1.221318	-0.103231
H	2.328142	-0.369777	0.538812
H	-3.705899	1.577613	-2.415044
H	-2.115305	3.502591	1.044437
H	-3.701929	3.468131	-0.827642
H	-3.284294	-2.446357	-2.752526
H	-4.231090	-1.186539	-1.964349
H	-3.029965	-2.091228	-1.047772
H	-0.233507	1.907843	3.870364
H	-1.715790	1.188692	3.252504
H	-1.436643	2.920653	3.090782
H	4.291695	1.672006	-0.424374
H	4.628180	0.071822	0.238271
H	-2.193226	-2.556121	1.153969
H	-2.343822	-0.802238	1.308677
H	5.341641	1.023920	-2.575984
H	6.431464	0.892537	-1.215334
H	4.998691	-1.470393	-2.559007
H	6.035746	-1.604023	-1.140873
H	6.707626	-1.082700	-2.681076

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	1.789643
O2	C11	1.403819
O2	C18	1.410311
O3	C14	1.219170
N4	C14	1.351741
N4	C8	1.459971
N4	C5	1.428932
C5	C6	1.401466
C5	C7	1.400822
C6	C12	1.390170
C6	C9	1.505805
C7	C13	1.393933
C7	C10	1.508193
C8	H23	1.090073
C8	H22	1.090462
C8	C11	1.521334
C9	H25	1.092018
C9	H24	1.089983
C9	C16	1.526668
C10	H26	1.088714
C10	H27	1.093705
C10	C17	1.525361
C11	H28	1.098272
C11	H29	1.098166
C12	C15	1.384915
C12	H30	1.083927
C13	H31	1.083195
C13	C15	1.383510
C14	C19	1.517850
C15	H32	1.082722
C16	H34	1.090898
C16	H33	1.090693
C16	H35	1.090682
C17	H38	1.089830
C17	H37	1.089682
C17	H36	1.090610
C18	H39	1.098846
C18	C20	1.514343
C18	H40	1.099766
C19	H41	1.089639
C19	H42	1.085007
C20	H43	1.093718
C20	H44	1.092690
C20	C21	1.521840
C21	H46	1.092195
C21	H45	1.090544
C21	H47	1.090751

Solvation input


CPCM Dielectric	-0.02818792Eh
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	-1328.99811965	Eh
Nuclear Repulsion	1923.51625235	Eh
Electronic Energy	-3252.51437201	Eh
One Electron Energy	-5638.11237436	Eh
Two Electron Energy	2385.59800235	Eh
Potential Energy	-2653.24202713	Eh
Kinetic Energy	1324.24390748	Eh
Virial Ratio	2.00359013
Dispersion correction	-0.025502001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.80775	-15.85425	-1.04650
y	9.06692	-7.06725	1.99967
z	-15.10852	14.26916	-0.83936
μ [Debye]			6.12060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99811965	Eh
Final Single Point Energy	-1329.02362165
CPCM Dielectric	-0.02818792	Eh
Nuclear Repulsion	1923.51625235	Eh
Dispersion correction	-0.025502001	Eh

Report data

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