pretilachlor_CONF269_octanol

Title:	pretilachlor_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366364
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_CONF269_octanol
Cl	-2.699941	-3.042676	0.951893
O	2.325950	-0.232534	-1.614477
O	0.216735	-2.876737	1.386820
N	0.413279	-0.709629	0.788392
C	-0.171213	0.530504	0.386754
C	-0.753268	0.654573	-0.882999
C	-0.102005	1.619182	1.265936
C	1.870436	-0.815483	0.740233
C	-0.895733	-0.490475	-1.854133
C	0.419085	1.503475	2.674446
C	2.441793	-1.210041	-0.611521
C	-1.241154	1.902999	-1.261329
C	-0.589067	2.850844	0.839247
C	-0.298292	-1.793820	1.170746
C	-1.152077	2.996192	-0.417138
C	-2.349926	-0.807040	-2.194476
C	-0.712915	1.413442	3.694257
C	3.121327	0.916375	-1.407364
C	-1.782923	-1.587712	1.417327
C	3.234651	1.702427	-2.697147
C	1.911266	2.243234	-3.215795
H	2.292760	0.136325	1.064944
H	2.189108	-1.556852	1.472334
H	-0.412875	-1.391376	-1.479015
H	-0.368950	-0.231711	-2.776222
H	1.069754	0.638293	2.794487
H	1.031080	2.380397	2.897758
H	3.497943	-1.473321	-0.453466
H	1.939956	-2.106684	-0.981504
H	-1.683407	2.023073	-2.243282
H	-0.529388	3.703419	1.505913
H	-1.522041	3.961250	-0.739534
H	-2.930228	-1.065270	-1.308531
H	-2.402266	-1.654527	-2.879267
H	-2.845549	0.034187	-2.680383
H	-1.332220	0.531881	3.524666
H	-1.363217	2.288244	3.651042
H	-0.313114	1.346978	4.707200
H	2.693678	1.559290	-0.625481
H	4.124670	0.625786	-1.065127
H	-2.216519	-0.739290	0.898447
H	-1.927392	-1.435056	2.488018
H	3.916405	2.535177	-2.505075
H	3.715351	1.083414	-3.460184
H	1.218149	1.446234	-3.487517
H	2.064512	2.853726	-4.106990
H	1.421420	2.872299	-2.469831

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	1.781705
O2	C18	1.412626
O2	C11	1.405297
O3	C14	1.218462
N4	C5	1.428592
N4	C8	1.461790
N4	C14	1.352035
C5	C7	1.401060
C5	C6	1.402303
C6	C12	1.392743
C6	C9	1.508155
C7	C10	1.506261
C7	C13	1.391504
C8	H22	1.090749
C8	H23	1.089565
C8	C11	1.519659
C9	H25	1.093027
C9	H24	1.088801
C9	C16	1.526671
C10	H27	1.092428
C10	H26	1.089183
C10	C17	1.526285
C11	H28	1.099887
C11	H29	1.092106
C12	C15	1.384075
C12	H30	1.083622
C13	H31	1.083923
C13	C15	1.384417
C14	C19	1.519017
C15	H32	1.082659
C16	H35	1.090601
C16	H33	1.090106
C16	H34	1.090831
C17	H38	1.091014
C17	H37	1.090889
C17	H36	1.090619
C18	H39	1.098892
C18	C20	1.514682
C18	H40	1.099211
C19	H42	1.091125
C19	H41	1.084925
C20	H43	1.093230
C20	H44	1.093835
C20	C21	1.520794
C21	H46	1.091061
C21	H45	1.090620
C21	H47	1.091849

Solvation input


CPCM Dielectric	-0.02887703Eh
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	-1328.99582961	Eh
Nuclear Repulsion	2007.32372776	Eh
Electronic Energy	-3336.31955737	Eh
One Electron Energy	-5805.89502847	Eh
Two Electron Energy	2469.57547110	Eh
Potential Energy	-2653.24172465	Eh
Kinetic Energy	1324.24589504	Eh
Virial Ratio	2.00358690
Dispersion correction	-0.029558929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.46882	-13.69133	0.77750
y	21.95824	-19.19890	2.75934
z	-9.36068	9.63405	0.27337
μ [Debye]			7.31984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99582961	Eh
Final Single Point Energy	-1329.02538854
CPCM Dielectric	-0.02887703	Eh
Nuclear Repulsion	2007.32372776	Eh
Dispersion correction	-0.029558929	Eh

Report data

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