pretilachlor_CONF1639_octanol

Title:	pretilachlor_CONF1639_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366398
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_CONF1639_octanol
Cl	-3.177997	-2.813056	1.795362
O	2.330199	0.123720	-1.281257
O	-0.378924	-3.167954	1.198897
N	0.162007	-1.100622	0.483749
C	-0.259683	0.222567	0.151635
C	-0.694542	0.489996	-1.153016
C	-0.219886	1.223894	1.130875
C	1.547336	-1.533997	0.268995
C	-0.740979	-0.562975	-2.228981
C	0.236397	0.956728	2.544113
C	2.519479	-0.409668	0.004268
C	-1.093820	1.785014	-1.463942
C	-0.641183	2.504707	0.779344
C	-0.706362	-2.020086	0.960923
C	-1.070241	2.785477	-0.506055
C	-2.153475	-0.835853	-2.736949
C	1.289916	1.937387	3.049295
C	2.881758	1.410850	-1.435707
C	-2.123997	-1.515213	1.194973
C	2.633504	1.908726	-2.844211
C	3.211194	3.301199	-3.047702
H	1.892348	-2.053387	1.164846
H	1.589776	-2.255678	-0.552421
H	-0.301539	-1.496156	-1.881425
H	-0.121976	-0.232122	-3.066332
H	-0.633339	0.999836	3.207302
H	0.626625	-0.057002	2.631954
H	2.428114	0.364560	0.776461
H	3.531798	-0.824377	0.105172
H	-1.421888	2.014248	-2.471132
H	-0.634615	3.294080	1.521042
H	-1.386895	3.788412	-0.763379
H	-2.608008	0.053714	-3.172569
H	-2.809357	-1.184842	-1.939177
H	-2.139204	-1.606047	-3.509074
H	1.614587	1.659399	4.052611
H	0.913936	2.959040	3.104110
H	2.171693	1.943225	2.406775
H	2.433817	2.105398	-0.709333
H	3.962849	1.396876	-1.232015
H	-2.561817	-1.129386	0.275986
H	-2.134301	-0.710485	1.929548
H	3.078099	1.213657	-3.561671
H	1.557624	1.924173	-3.040644
H	2.760543	4.024499	-2.365545
H	3.034153	3.656364	-4.063099
H	4.289557	3.317024	-2.879310

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	1.776451
O2	C18	1.408821
O2	C11	1.404601
O3	C14	1.217148
N4	C8	1.467334
N4	C14	1.351730
N4	C5	1.427919
C5	C7	1.401125
C5	C6	1.400976
C6	C12	1.390385
C6	C9	1.506189
C7	C13	1.393394
C7	C10	1.508911
C8	H22	1.091489
C8	C11	1.509721
C8	H23	1.094234
C9	H25	1.092605
C9	H24	1.088453
C9	C16	1.525660
C10	H27	1.089790
C10	C17	1.525386
C10	H26	1.094586
C11	H29	1.098615
C11	H28	1.097296
C12	C15	1.385290
C12	H30	1.083794
C13	C15	1.383898
C13	H31	1.083175
C14	C19	1.522946
C15	H32	1.082758
C16	H35	1.090678
C16	H34	1.090144
C16	H33	1.089814
C17	H36	1.090565
C17	H37	1.090019
C17	H38	1.091053
C18	H39	1.100303
C18	C20	1.514396
C18	H40	1.100202
C19	H41	1.088617
C19	H42	1.089630
C20	H44	1.093774
C20	C21	1.521222
C20	H43	1.093405
C21	H45	1.091599
C21	H46	1.090191
C21	H47	1.091546

Solvation input


CPCM Dielectric	-0.02968955Eh
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	-1328.99603618	Eh
Nuclear Repulsion	1988.89220291	Eh
Electronic Energy	-3317.88823908	Eh
One Electron Energy	-5768.73363150	Eh
Two Electron Energy	2450.84539242	Eh
Potential Energy	-2653.24273022	Eh
Kinetic Energy	1324.24669405	Eh
Virial Ratio	2.00358645
Dispersion correction	-0.028490880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.57521	-21.50328	1.07193
y	25.50109	-22.53438	2.96671
z	-14.90009	14.40211	-0.49798
μ [Debye]			8.11721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99603618	Eh
Final Single Point Energy	-1329.02452706
CPCM Dielectric	-0.02968955	Eh
Nuclear Repulsion	1988.89220291	Eh
Dispersion correction	-0.028490880	Eh

Report data

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