butachlor_CONF73_octanol

Title:	butachlor_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368706
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_CONF73_octanol
Cl	-1.149864	2.914034	0.845530
O	2.044973	-0.885623	-0.323075
O	0.845151	0.966796	2.385440
N	-0.000218	-0.457825	0.838538
C	-1.126284	-0.943060	0.102058
C	-1.921770	-1.937105	0.691592
C	-1.404272	-0.449411	-1.176936
C	-1.661402	-2.483175	2.071872
C	-0.554573	0.571383	-1.886167
C	1.235396	-1.227798	0.755556
C	-3.022183	-2.410564	-0.013905
C	-2.525763	-0.943903	-1.841262
C	3.718139	0.461613	-1.364248
C	2.797317	0.306401	-0.172424
C	-3.330262	-1.912251	-1.269559
C	-0.081396	0.601534	1.684423
C	4.582034	1.711385	-1.246624
C	-2.547642	-1.840339	3.135413
C	0.159109	-0.021060	-3.099444
C	-1.389480	1.372129	1.728333
C	5.472340	1.923250	-2.460701
H	-0.616228	-2.366328	2.358498
H	-1.852352	-3.558549	2.058621
H	0.174738	1.014933	-1.211851
H	-1.195768	1.391648	-2.217382
H	0.963462	-2.273153	0.612906
H	1.769085	-1.136022	1.705069
H	-3.646058	-3.177420	0.430451
H	-2.767093	-0.558887	-2.825178
H	3.122223	0.514777	-2.280946
H	4.358631	-0.421446	-1.452539
H	3.381818	0.266094	0.756329
H	2.140480	1.181857	-0.104918
H	-4.196353	-2.282708	-1.803239
H	3.940864	2.587546	-1.109988
H	5.200294	1.644185	-0.346549
H	-3.605516	-1.964888	2.900051
H	-2.354912	-0.771622	3.235687
H	-2.368451	-2.297127	4.109609
H	0.771151	0.736143	-3.591611
H	-0.550801	-0.397224	-3.837573
H	0.811091	-0.847049	-2.816478
H	-2.243067	0.869414	1.287172
H	-1.614178	1.619791	2.763167
H	4.881441	2.043108	-3.370874
H	6.145014	1.077135	-2.614590
H	6.089354	2.816230	-2.351019

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	1.792827
O2	C14	1.417617
O2	C10	1.391382
O3	C16	1.217921
N4	C16	1.358070
N4	C10	1.458248
N4	C5	1.430343
C5	C7	1.398854
C5	C6	1.403023
C6	C11	1.390251
C6	C8	1.507036
C7	C12	1.394128
C7	C9	1.505662
C8	H23	1.092276
C8	H22	1.090044
C8	C18	1.526361
C9	H25	1.092552
C9	H24	1.087811
C9	C19	1.527210
C10	H27	1.093079
C10	H26	1.089525
C11	C15	1.385603
C11	H28	1.083854
C12	H29	1.083775
C12	C15	1.382664
C13	H30	1.094659
C13	C14	1.514083
C13	H31	1.094449
C13	C17	1.523837
C14	H32	1.098111
C14	H33	1.096547
C15	H34	1.082666
C16	C20	1.518825
C17	H35	1.094270
C17	H36	1.094028
C17	C21	1.520367
C18	H39	1.090790
C18	H37	1.090874
C18	H38	1.090576
C19	H42	1.089683
C19	H40	1.090954
C19	H41	1.091011
C20	H44	1.087523
C20	H43	1.084415
C21	H47	1.090940
C21	H46	1.091825
C21	H45	1.091761

Solvation input


CPCM Dielectric	-0.02484232Eh
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	-1329.00178732	Eh
Nuclear Repulsion	1964.64567315	Eh
Electronic Energy	-3293.64746047	Eh
One Electron Energy	-5720.56322145	Eh
Two Electron Energy	2426.91576098	Eh
Potential Energy	-2653.24996165	Eh
Kinetic Energy	1324.24817433	Eh
Virial Ratio	2.00358967
Dispersion correction	-0.027233269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.05939	-18.25095	-1.19156
y	-8.46564	7.15878	-1.30686
z	-11.14378	10.85269	-0.29109
μ [Debye]			4.55573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00178732	Eh
Final Single Point Energy	-1329.02902059
CPCM Dielectric	-0.02484232	Eh
Nuclear Repulsion	1964.64567315	Eh
Dispersion correction	-0.027233269	Eh

Report data

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