butachlor_CONF476_octanol

Title:	butachlor_CONF476_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368726
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
butachlor_CONF476_octanol
Cl	-2.559162	1.296693	2.436394
O	2.263638	-0.247176	-0.315515
O	0.630083	2.057093	1.755937
N	0.096058	0.182189	0.598020
C	-0.883946	-0.596792	-0.093460
C	-1.532368	-1.625250	0.601474
C	-1.140765	-0.335415	-1.448579
C	-1.208173	-1.938521	2.041455
C	-0.404325	0.760275	-2.181775
C	1.415271	-0.410300	0.775372
C	-2.468643	-2.390832	-0.090276
C	-2.092222	-1.118357	-2.092531
C	3.929666	0.987719	-1.506821
C	2.849246	1.037788	-0.447864
C	-2.748920	-2.137111	-1.419905
C	-0.189828	1.389539	1.151623
C	5.116026	0.098328	-1.154548
C	-2.384719	-2.426679	2.875586
C	-0.938685	1.106488	-3.561604
C	-1.618396	1.892952	1.032454
C	6.217123	0.161890	-2.201670
H	-0.779589	-1.062290	2.526885
H	-0.419186	-2.698149	2.061848
H	0.644995	0.470213	-2.272982
H	-0.399098	1.671966	-1.579179
H	1.284052	-1.484873	0.898705
H	1.854585	-0.012019	1.693917
H	-2.988655	-3.194757	0.414023
H	-2.327839	-0.941539	-3.133212
H	4.278808	2.014186	-1.656007
H	3.495301	0.674528	-2.462227
H	3.279420	1.355876	0.511060
H	2.094950	1.781706	-0.728793
H	-3.484207	-2.738169	-1.939804
H	5.518334	0.404216	-0.183570
H	4.787083	-0.937076	-1.036887
H	-3.216059	-1.721887	2.843219
H	-2.080426	-2.532521	3.917426
H	-2.756208	-3.399353	2.553193
H	-1.983104	1.420691	-3.529504
H	-0.858787	0.273531	-4.260822
H	-0.362096	1.931875	-3.979838
H	-1.609670	2.978782	1.081622
H	-2.139275	1.580661	0.132593
H	6.598222	1.178692	-2.317782
H	5.856550	-0.165856	-3.178866
H	7.061496	-0.475211	-1.933950

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	C20	1.792097
O2	C10	1.391535
O2	C14	1.418304
O3	C16	1.217817
N4	C10	1.456990
N4	C16	1.358639
N4	C5	1.430162
C5	C7	1.403788
C5	C6	1.400396
C6	C8	1.508902
C6	C11	1.393286
C7	C9	1.510118
C7	C12	1.390303
C8	C18	1.522607
C8	H23	1.095423
C8	H22	1.089545
C9	H24	1.092487
C9	H25	1.092854
C9	C19	1.519649
C10	H27	1.093320
C10	H26	1.089558
C11	C15	1.382332
C11	H28	1.082139
C12	H29	1.081572
C12	C15	1.386195
C13	C14	1.513672
C13	H31	1.095245
C13	H30	1.094436
C13	C17	1.523996
C14	H33	1.096037
C14	H32	1.098073
C15	H34	1.082688
C16	C20	1.519353
C17	H36	1.092753
C17	C21	1.520828
C17	H35	1.094631
C18	H38	1.090517
C18	H37	1.090369
C18	H39	1.089971
C19	H41	1.090462
C19	H40	1.091130
C19	H42	1.090247
C20	H43	1.086978
C20	H44	1.085629
C21	H46	1.091944
C21	H47	1.091118
C21	H45	1.092064

Solvation input


CPCM Dielectric	-0.02377364Eh
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	-1329.00104330	Eh
Nuclear Repulsion	1950.27921780	Eh
Electronic Energy	-3279.28026111	Eh
One Electron Energy	-5691.81628272	Eh
Two Electron Energy	2412.53602162	Eh
Potential Energy	-2653.24531611	Eh
Kinetic Energy	1324.24427280	Eh
Virial Ratio	2.00359206
Dispersion correction	-0.026006499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.40062	-23.78807	-0.38744
y	-5.65060	5.05343	-0.59717
z	-18.53680	17.27797	-1.25884
μ [Debye]			3.67586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.0010433	Eh
Final Single Point Energy	-1329.0270498
CPCM Dielectric	-0.02377364	Eh
Nuclear Repulsion	1950.2792178	Eh
Dispersion correction	-0.026006499	Eh

Report data

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