pretilachlor_CONF50_octanol

Title:	pretilachlor_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366334
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_CONF50_octanol
Cl	-0.316525	-2.599519	1.875514
O	1.897837	-0.590609	-1.916466
O	1.894052	-0.495239	1.444343
N	0.337143	0.692605	0.308766
C	-1.025201	1.070368	0.096295
C	-1.871307	0.272421	-0.685011
C	-1.475812	2.268164	0.670153
C	1.344859	1.359983	-0.512421
C	-1.451074	-1.048966	-1.275597
C	-0.628074	3.098280	1.598257
C	1.510980	0.757252	-1.899463
C	-3.182718	0.703109	-0.880482
C	-2.785813	2.667929	0.431231
C	0.727295	-0.196461	1.248937
C	-3.636481	1.891896	-0.338724
C	-1.646129	-1.135048	-2.786117
C	-0.913097	2.777350	3.063823
C	3.277114	-0.820406	-1.707010
C	-0.349982	-0.825907	2.114378
C	3.565947	-2.300722	-1.850653
C	2.851207	-3.179200	-0.832781
H	1.044841	2.400785	-0.649305
H	2.289147	1.374910	0.029637
H	-2.033944	-1.841136	-0.797480
H	-0.411337	-1.264831	-1.042558
H	0.436004	2.964720	1.405172
H	-0.840348	4.154416	1.418490
H	0.563810	0.823783	-2.440059
H	2.228786	1.384421	-2.446662
H	-3.860204	0.091884	-1.464627
H	-3.144523	3.593416	0.866550
H	-4.657518	2.209831	-0.508013
H	-1.084079	-0.360552	-3.309416
H	-2.693036	-1.032935	-3.073209
H	-1.301216	-2.101081	-3.156925
H	-1.963364	2.939436	3.310562
H	-0.316033	3.412151	3.719950
H	-0.673484	1.740241	3.302777
H	3.866130	-0.254099	-2.441344
H	3.593703	-0.478487	-0.714133
H	-1.361905	-0.484990	1.922275
H	-0.108132	-0.634239	3.159145
H	3.315480	-2.623004	-2.865478
H	4.646957	-2.428018	-1.749593
H	3.093883	-2.885453	0.190070
H	3.145410	-4.223069	-0.950530
H	1.766947	-3.135805	-0.942136

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	1.789937
O2	C18	1.413890
O2	C11	1.402383
O3	C14	1.220153
N4	C8	1.461244
N4	C14	1.351510
N4	C5	1.429626
C5	C7	1.402526
C5	C6	1.401090
C6	C12	1.394095
C6	C9	1.507133
C7	C13	1.390323
C7	C10	1.506363
C8	H23	1.088912
C8	C11	1.521436
C8	H22	1.091795
C9	H24	1.093557
C9	H25	1.087179
C9	C16	1.525492
C10	H27	1.092154
C10	C17	1.527127
C10	H26	1.089671
C11	H29	1.099097
C11	H28	1.092612
C12	C15	1.382974
C12	H30	1.083425
C13	H31	1.083837
C13	C15	1.385169
C14	C19	1.518458
C15	H32	1.082709
C16	H33	1.090681
C16	H35	1.090726
C16	H34	1.090350
C17	H36	1.090969
C17	H38	1.090921
C17	H37	1.090853
C18	H40	1.096787
C18	C20	1.515056
C18	H39	1.098585
C19	H41	1.084950
C19	H42	1.089388
C20	H43	1.093832
C20	H44	1.093161
C20	C21	1.522708
C21	H46	1.090909
C21	H45	1.091514
C21	H47	1.090624

Solvation input


CPCM Dielectric	-0.02829362Eh
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	-1328.99779132	Eh
Nuclear Repulsion	2006.29292647	Eh
Electronic Energy	-3335.29071780	Eh
One Electron Energy	-5804.69533178	Eh
Two Electron Energy	2469.40461398	Eh
Potential Energy	-2653.23249784	Eh
Kinetic Energy	1324.23470652	Eh
Virial Ratio	2.00359686
Dispersion correction	-0.028830643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.31644	-7.43826	-1.12182
y	7.20927	-4.96139	2.24788
z	-12.02159	11.52093	-0.50066
μ [Debye]			6.51123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99779132	Eh
Final Single Point Energy	-1329.02662197
CPCM Dielectric	-0.02829362	Eh
Nuclear Repulsion	2006.29292647	Eh
Dispersion correction	-0.028830643	Eh

Report data

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