pretilachlor_CONF20_octanol

Title:	pretilachlor_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366378
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_CONF20_octanol
Cl	-2.840858	-2.174789	1.378012
O	2.603078	0.317927	-0.742369
O	0.416896	-3.119877	1.278890
N	0.108157	-1.179879	0.158869
C	-0.485345	0.116588	0.080240
C	-1.511519	0.333357	-0.848806
C	-0.013480	1.152490	0.901741
C	1.035239	-1.575524	-0.896641
C	-2.045998	-0.745120	-1.755540
C	1.078318	0.974514	1.928025
C	2.459474	-1.078117	-0.714643
C	-2.057801	1.610182	-0.948225
C	-0.586339	2.413508	0.762121
C	-0.161908	-2.052321	1.155709
C	-1.598033	2.645664	-0.154262
C	-1.729084	-0.488432	-3.226808
C	0.645257	1.325702	3.348709
C	2.402194	0.918589	-2.002484
C	-1.278865	-1.692458	2.117643
C	2.672220	2.405081	-1.895671
C	4.091501	2.746031	-1.469003
H	1.062495	-2.663236	-0.949618
H	0.632334	-1.235198	-1.850438
H	-3.130613	-0.795177	-1.632687
H	-1.670311	-1.724957	-1.464309
H	1.466039	-0.042682	1.917261
H	1.919624	1.615043	1.653041
H	2.848174	-1.415492	0.248893
H	3.075190	-1.549972	-1.494165
H	-2.859208	1.789754	-1.655495
H	-0.228598	3.229851	1.378415
H	-2.029794	3.634265	-0.246413
H	-2.108253	-1.300961	-3.848002
H	-0.654868	-0.410706	-3.402959
H	-2.186580	0.436137	-3.580936
H	1.472953	1.169179	4.041876
H	-0.187390	0.708905	3.689164
H	0.340517	2.368860	3.438751
H	3.070509	0.465386	-2.749982
H	1.375794	0.766090	-2.361073
H	-1.351017	-0.637658	2.360112
H	-1.157900	-2.263910	3.034154
H	2.466895	2.841008	-2.876763
H	1.951537	2.856324	-1.206946
H	4.314449	2.383744	-0.465097
H	4.249280	3.825307	-1.466396
H	4.826035	2.310109	-2.149678

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	1.794302
O2	C18	1.410333
O2	C11	1.403684
O3	C14	1.220600
N4	C14	1.351954
N4	C5	1.428024
N4	C8	1.459492
C5	C7	1.403785
C5	C6	1.401124
C6	C12	1.392333
C6	C9	1.506966
C7	C13	1.392059
C7	C10	1.508959
C8	C11	1.519534
C8	H23	1.089900
C8	H22	1.089342
C9	C16	1.526746
C9	H25	1.089053
C9	H24	1.092698
C10	C17	1.526178
C10	H27	1.092561
C10	H26	1.088637
C11	H28	1.092388
C11	H29	1.099731
C12	C15	1.383469
C12	H30	1.083850
C13	C15	1.384622
C13	H31	1.083611
C14	C19	1.517370
C15	H32	1.082701
C16	H34	1.091334
C16	H33	1.090805
C16	H35	1.090659
C17	H38	1.090483
C17	H36	1.090899
C17	H37	1.090710
C18	C20	1.514590
C18	H40	1.097879
C18	H39	1.100360
C19	H42	1.086822
C19	H41	1.084712
C20	H44	1.094233
C20	C21	1.520740
C20	H43	1.093038
C21	H46	1.090751
C21	H47	1.092194
C21	H45	1.090314

Solvation input


CPCM Dielectric	-0.02570866Eh
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	-1328.99525024	Eh
Nuclear Repulsion	2020.68790314	Eh
Electronic Energy	-3349.68315338	Eh
One Electron Energy	-5832.71874112	Eh
Two Electron Energy	2483.03558773	Eh
Potential Energy	-2653.24942684	Eh
Kinetic Energy	1324.25417660	Eh
Virial Ratio	2.00358018
Dispersion correction	-0.029565723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.15115	-20.05942	0.09173
y	19.23760	-17.50050	1.73710
z	-13.09188	12.09108	-1.00080
μ [Debye]			5.10105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99525024	Eh
Final Single Point Energy	-1329.02481596
CPCM Dielectric	-0.02570866	Eh
Nuclear Repulsion	2020.68790314	Eh
Dispersion correction	-0.029565723	Eh

Report data

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