pretilachlor_CONF784_octanol

Title:	pretilachlor_CONF784_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366305
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_CONF784_octanol
Cl	-2.638944	-2.324096	1.291377
O	2.752625	0.243319	-0.932399
O	0.532267	-3.017507	0.449903
N	0.068709	-0.922602	-0.244735
C	-0.676462	0.289483	-0.116480
C	-1.824489	0.446706	-0.910984
C	-0.238366	1.299009	0.748991
C	0.861294	-1.120655	-1.459399
C	-2.284395	-0.640714	-1.850714
C	0.964544	1.161792	1.648141
C	2.361980	-1.062599	-1.266455
C	-2.518618	1.648893	-0.832468
C	-0.964796	2.487978	0.789318
C	-0.057766	-1.960858	0.610027
C	-2.089817	2.665034	0.006396
C	-3.790051	-0.714406	-2.062421
C	0.647003	1.388303	3.123420
C	4.139118	0.360832	-0.708446
C	-0.997983	-1.798803	1.789669
C	4.479632	1.783220	-0.316294
C	4.101453	2.819771	-1.363737
H	0.609825	-2.085114	-1.904362
H	0.565218	-0.356364	-2.177823
H	-1.942363	-1.610618	-1.490585
H	-1.794522	-0.498690	-2.819901
H	1.430400	0.185199	1.529859
H	1.717259	1.890671	1.336159
H	2.686028	-1.778589	-0.501511
H	2.826546	-1.379216	-2.211802
H	-3.405695	1.800643	-1.433290
H	-0.638089	3.288891	1.441544
H	-2.637707	3.597934	0.048058
H	-4.186416	0.153894	-2.588836
H	-4.322368	-0.805182	-1.114716
H	-4.035719	-1.590012	-2.664203
H	1.543512	1.243828	3.727786
H	-0.110296	0.692746	3.488136
H	0.286104	2.398809	3.316387
H	4.458446	-0.330306	0.084486
H	4.696477	0.080167	-1.614869
H	-1.084809	-0.786434	2.169122
H	-0.672099	-2.455400	2.592632
H	4.003128	2.023029	0.638714
H	5.557118	1.817578	-0.135106
H	4.568315	2.600360	-2.326348
H	4.428736	3.815499	-1.061913
H	3.023482	2.866775	-1.520892

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	1.793594
O2	C18	1.409371
O2	C11	1.403431
O3	C14	1.220773
N4	C14	1.350774
N4	C5	1.428593
N4	C8	1.463839
C5	C6	1.404963
C5	C7	1.400040
C6	C12	1.390408
C6	C9	1.509002
C7	C13	1.393906
C7	C10	1.508075
C8	C11	1.514152
C8	H23	1.089924
C8	H22	1.091517
C9	H25	1.095203
C9	C16	1.522252
C9	H24	1.089675
C10	C17	1.525971
C10	H27	1.093242
C10	H26	1.088461
C11	H28	1.096717
C11	H29	1.099886
C12	C15	1.385679
C12	H30	1.082091
C13	C15	1.382023
C13	H31	1.083327
C14	C19	1.517177
C15	H32	1.082692
C16	H34	1.090755
C16	H35	1.090495
C16	H33	1.090029
C17	H38	1.090232
C17	H36	1.090807
C17	H37	1.091017
C18	C20	1.514239
C18	H39	1.099265
C18	H40	1.100466
C19	H42	1.087230
C19	H41	1.084626
C20	H44	1.093154
C20	C21	1.521379
C20	H43	1.093894
C21	H46	1.090727
C21	H47	1.090380
C21	H45	1.092118

Solvation input


CPCM Dielectric	-0.02542688Eh
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	-1328.99723769	Eh
Nuclear Repulsion	1982.29336373	Eh
Electronic Energy	-3311.29060142	Eh
One Electron Energy	-5756.36150767	Eh
Two Electron Energy	2445.07090625	Eh
Potential Energy	-2653.24186464	Eh
Kinetic Energy	1324.24462695	Eh
Virial Ratio	2.00358892
Dispersion correction	-0.027188668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.85012	-19.18770	0.66242
y	18.12923	-16.50979	1.61944
z	-6.85974	6.68260	-0.17714
μ [Debye]			4.47008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99723769	Eh
Final Single Point Energy	-1329.02442636
CPCM Dielectric	-0.02542688	Eh
Nuclear Repulsion	1982.29336373	Eh
Dispersion correction	-0.027188668	Eh

Report data

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