butachlor_CONF1390_octanol

Title:	butachlor_CONF1390_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368761
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_CONF1390_octanol
Cl	-1.850615	2.694502	2.743183
O	1.944928	0.118142	-0.574234
O	0.308689	2.484251	0.850498
N	-0.295803	0.617061	-0.270397
C	-1.177186	-0.497240	-0.422701
C	-1.007797	-1.641348	0.368174
C	-2.188459	-0.422005	-1.390926
C	0.059000	-1.776404	1.423793
C	-2.399890	0.789798	-2.259660
C	0.829795	0.729346	-1.158307
C	-1.872456	-2.714576	0.165543
C	-3.024353	-1.520426	-1.563211
C	4.222082	-0.581521	-0.771451
C	3.127133	0.305289	-1.324898
C	-2.868819	-2.660699	-0.793312
C	-0.464607	1.563809	0.693521
C	4.589119	-0.302774	0.681863
C	1.119260	-2.809579	1.053406
C	-1.994245	0.548854	-3.712136
C	-1.712190	1.391399	1.544943
C	5.713034	-1.203956	1.171744
H	-0.416405	-2.076164	2.361082
H	0.543866	-0.822052	1.623157
H	-1.857710	1.651335	-1.869621
H	-3.458814	1.058334	-2.230269
H	1.023349	1.785461	-1.373375
H	0.571576	0.238501	-2.102577
H	-1.761509	-3.604205	0.774601
H	-3.813151	-1.474561	-2.305282
H	5.104380	-0.441757	-1.403468
H	3.929628	-1.630462	-0.886737
H	3.433937	1.360012	-1.290835
H	2.954912	0.058349	-2.381014
H	-3.531566	-3.505172	-0.934719
H	4.885257	0.745617	0.786633
H	3.714056	-0.438871	1.322467
H	1.880805	-2.872629	1.831499
H	1.617154	-2.550315	0.120033
H	0.687146	-3.803123	0.935073
H	-0.939817	0.283364	-3.798425
H	-2.160289	1.445584	-4.310477
H	-2.575590	-0.258389	-4.160142
H	-2.607349	1.404109	0.922888
H	-1.695834	0.444842	2.083590
H	6.623669	-1.062521	0.585806
H	5.436591	-2.258048	1.097929
H	5.960666	-1.003974	2.215393

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	1.775674
O2	C10	1.399369
O2	C14	1.412844
O3	C16	1.212370
N4	C16	1.361604
N4	C5	1.428880
N4	C10	1.438041
C5	C6	1.401128
C5	C7	1.402067
C6	C8	1.506860
C6	C11	1.393023
C7	C12	1.391017
C7	C9	1.505944
C8	C18	1.526037
C8	H23	1.088866
C8	H22	1.092875
C9	H25	1.092838
C9	H24	1.090108
C9	C19	1.527183
C10	H26	1.095033
C10	H27	1.095104
C11	C15	1.383851
C11	H28	1.083836
C12	C15	1.384615
C12	H29	1.083963
C13	H30	1.094271
C13	H31	1.095033
C13	C17	1.524643
C13	C14	1.513819
C14	H33	1.098190
C14	H32	1.098968
C15	H34	1.082758
C16	C20	1.520233
C17	H36	1.092992
C17	H35	1.094440
C17	C21	1.521610
C18	H37	1.090575
C18	H38	1.089175
C18	H39	1.089888
C19	H40	1.090756
C19	H41	1.090737
C19	H42	1.091015
C20	H44	1.089210
C20	H43	1.090148
C21	H46	1.092236
C21	H47	1.091108
C21	H45	1.092055

Solvation input


CPCM Dielectric	-0.02878241Eh
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	-1329.00283700	Eh
Nuclear Repulsion	1934.81744159	Eh
Electronic Energy	-3263.82027859	Eh
One Electron Energy	-5661.00660619	Eh
Two Electron Energy	2397.18632760	Eh
Potential Energy	-2653.26239095	Eh
Kinetic Energy	1324.25955395	Eh
Virial Ratio	2.00358184
Dispersion correction	-0.025383611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.50185	-25.18899	-0.68715
y	-19.72648	17.79839	-1.92809
z	-16.02638	14.17982	-1.84656
μ [Debye]			7.00702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.002837	Eh
Final Single Point Energy	-1329.02822061
CPCM Dielectric	-0.02878241	Eh
Nuclear Repulsion	1934.81744159	Eh
Dispersion correction	-0.025383611	Eh

Report data

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