pretilachlor_CONF1648_octanol

Title:	pretilachlor_CONF1648_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366396
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_CONF1648_octanol
Cl	0.150801	-2.838573	2.287416
O	2.507882	0.421945	-0.908969
O	0.845136	-2.139686	-0.417406
N	-0.223039	-0.155205	-0.604118
C	-1.298639	0.673651	-0.153062
C	-2.606129	0.362977	-0.550539
C	-1.030606	1.790027	0.650966
C	0.343623	0.156902	-1.916761
C	-2.939454	-0.807295	-1.437799
C	0.358533	2.169147	1.082095
C	1.849518	-0.027012	-2.060460
C	-3.643607	1.187384	-0.122954
C	-2.096982	2.588053	1.054042
C	0.096391	-1.298009	0.041515
C	-3.394569	2.292632	0.671894
C	-3.250236	-0.376553	-2.868809
C	0.954878	3.270452	0.210436
C	3.845138	-0.006923	-0.800541
C	-0.557319	-1.466669	1.408065
C	4.345531	0.247585	0.606226
C	3.587662	-0.524568	1.677455
H	-0.139892	-0.436245	-2.699985
H	0.085201	1.197491	-2.110325
H	-3.811460	-1.320448	-1.024904
H	-2.134963	-1.542811	-1.449415
H	0.321539	2.516634	2.117311
H	1.015494	1.302236	1.072655
H	2.096070	-1.071942	-2.266684
H	2.155736	0.545620	-2.948447
H	-4.660818	0.952415	-0.414055
H	-1.903604	3.447174	1.685903
H	-4.213044	2.919733	1.001792
H	-2.400633	0.129182	-3.329267
H	-4.100062	0.306637	-2.903986
H	-3.496326	-1.241855	-3.485982
H	1.978538	3.492576	0.516214
H	0.378038	4.192743	0.289681
H	0.978236	2.986294	-0.841603
H	3.920141	-1.080593	-1.027747
H	4.482413	0.515627	-1.528381
H	-1.625875	-1.656097	1.300550
H	-0.437368	-0.578584	2.025947
H	5.401878	-0.035386	0.629373
H	4.314925	1.320818	0.820020
H	4.043281	-0.375267	2.656739
H	3.592956	-1.597084	1.473555
H	2.547259	-0.208721	1.756076

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	1.776742
O2	C18	1.408523
O2	C11	1.400335
O3	C14	1.216408
N4	C14	1.350881
N4	C5	1.430863
N4	C8	1.463403
C5	C6	1.401441
C5	C7	1.401641
C6	C12	1.392421
C6	C9	1.505946
C7	C13	1.391572
C7	C10	1.503101
C8	C11	1.523875
C8	H23	1.089529
C8	H22	1.095011
C9	H24	1.092796
C9	H25	1.090103
C9	C16	1.526405
C10	H27	1.087760
C10	H26	1.092606
C10	C17	1.525873
C11	H28	1.093250
C11	H29	1.100090
C12	C15	1.383971
C12	H30	1.083821
C13	H31	1.083851
C13	C15	1.384573
C14	C19	1.524218
C15	H32	1.082585
C16	H33	1.090695
C16	H35	1.090968
C16	H34	1.090958
C17	H37	1.090708
C17	H38	1.089990
C17	H36	1.091201
C18	C20	1.514649
C18	H39	1.100007
C18	H40	1.099513
C19	H42	1.088513
C19	H41	1.090529
C20	H44	1.094748
C20	H43	1.093836
C20	C21	1.522536
C21	H46	1.091739
C21	H47	1.090128
C21	H45	1.090356

Solvation input


CPCM Dielectric	-0.02747918Eh
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	-1328.99552047	Eh
Nuclear Repulsion	1999.38520169	Eh
Electronic Energy	-3328.38072216	Eh
One Electron Energy	-5790.78368263	Eh
Two Electron Energy	2462.40296048	Eh
Potential Energy	-2653.24147623	Eh
Kinetic Energy	1324.24595576	Eh
Virial Ratio	2.00358662
Dispersion correction	-0.028845582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.78710	-8.90939	-1.12230
y	17.00850	-15.08136	1.92714
z	-12.16889	11.36409	-0.80481
μ [Debye]			6.02633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99552047	Eh
Final Single Point Energy	-1329.02436605
CPCM Dielectric	-0.02747918	Eh
Nuclear Repulsion	1999.38520169	Eh
Dispersion correction	-0.028845582	Eh

Report data

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