pretilachlor_CONF561_octanol

Title:	pretilachlor_CONF561_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366329
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_CONF561_octanol
Cl	-2.649972	-2.407688	1.310856
O	2.466405	0.673823	-1.018222
O	0.627142	-2.778379	0.819179
N	-0.008126	-0.839540	-0.146547
C	-0.807316	0.343730	-0.145053
C	-1.918317	0.397214	-1.002636
C	-0.454643	1.428088	0.668763
C	0.873837	-1.082007	-1.286595
C	-2.284403	-0.767277	-1.889560
C	0.717517	1.413161	1.618602
C	2.327802	-0.725678	-1.058642
C	-2.666180	1.569009	-1.036264
C	-1.235063	2.580545	0.600041
C	-0.086195	-1.787618	0.812762
C	-2.326534	2.654511	-0.244948
C	-3.775316	-0.935360	-2.147568
C	0.325141	1.657615	3.072987
C	3.683958	1.125204	-0.467891
C	-1.144411	-1.621035	1.886641
C	4.905784	0.863372	-1.334941
C	6.156588	1.453883	-0.701557
H	0.813762	-2.134288	-1.566370
H	0.495265	-0.511096	-2.134594
H	-1.903406	-1.692956	-1.459331
H	-1.768218	-0.655285	-2.848860
H	1.265179	0.475138	1.550351
H	1.419231	2.192977	1.312303
H	2.697880	-1.187355	-0.134486
H	2.905527	-1.161429	-1.884276
H	-3.527319	1.642445	-1.687478
H	-0.975234	3.435491	1.212746
H	-2.917392	3.560610	-0.289150
H	-4.197496	-0.118080	-2.732138
H	-4.336808	-1.007264	-1.215324
H	-3.951791	-1.852237	-2.710801
H	-0.371681	0.903103	3.439205
H	-0.141273	2.632675	3.213014
H	1.208391	1.625551	3.712039
H	3.568027	2.202631	-0.321712
H	3.840083	0.681989	0.526677
H	-1.393328	-0.595565	2.132477
H	-0.825717	-2.139991	2.786208
H	5.047880	-0.211001	-1.480115
H	4.747184	1.298381	-2.325689
H	6.351232	1.017671	0.280040
H	6.067012	2.533760	-0.569241
H	7.036503	1.271844	-1.318635

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	1.793618
O2	C11	1.406928
O2	C18	1.410335
O3	C14	1.220860
N4	C8	1.461629
N4	C14	1.351007
N4	C5	1.427878
C5	C7	1.400895
C5	C6	1.404504
C6	C12	1.390516
C6	C9	1.508871
C7	C13	1.393533
C7	C10	1.508766
C8	C11	1.514248
C8	H23	1.090119
C8	H22	1.090495
C9	H25	1.095101
C9	H24	1.089558
C9	C16	1.522380
C10	C17	1.526091
C10	H27	1.092856
C10	H26	1.088338
C11	H28	1.097346
C11	H29	1.097869
C12	C15	1.385588
C12	H30	1.082143
C13	H31	1.083444
C13	C15	1.382312
C14	C19	1.516835
C15	H32	1.082628
C16	H33	1.089910
C16	H34	1.090652
C16	H35	1.090430
C17	H38	1.090663
C17	H37	1.089904
C17	H36	1.090397
C18	C20	1.520918
C18	H39	1.093461
C18	H40	1.099991
C19	H42	1.086325
C19	H41	1.083505
C20	H44	1.093603
C20	C21	1.521312
C20	H43	1.093409
C21	H46	1.091634
C21	H47	1.090034
C21	H45	1.091650

Solvation input


CPCM Dielectric	-0.02627251Eh
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	-1328.99662126	Eh
Nuclear Repulsion	1964.73644662	Eh
Electronic Energy	-3293.73306787	Eh
One Electron Energy	-5721.07509967	Eh
Two Electron Energy	2427.34203180	Eh
Potential Energy	-2653.24568628	Eh
Kinetic Energy	1324.24906503	Eh
Virial Ratio	2.00358509
Dispersion correction	-0.026850127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.13100	-22.57936	0.55164
y	15.80235	-14.13172	1.67064
z	-6.35174	6.17847	-0.17327
μ [Debye]			4.49356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99662126	Eh
Final Single Point Energy	-1329.02347138
CPCM Dielectric	-0.02627251	Eh
Nuclear Repulsion	1964.73644662	Eh
Dispersion correction	-0.026850127	Eh

Report data

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