butachlor_CONF455_octanol

Title:	butachlor_CONF455_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368729
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_CONF455_octanol
Cl	-1.739195	2.938453	2.359046
O	2.050306	-0.658508	-0.458132
O	0.572391	2.321259	0.750794
N	-0.088192	0.368275	-0.191684
C	-1.119191	-0.603907	-0.386140
C	-1.213854	-1.710067	0.467831
C	-2.015257	-0.426383	-1.451551
C	-0.287387	-1.946003	1.631432
C	-1.953528	0.750666	-2.390758
C	1.121112	0.233879	-0.989908
C	-2.225151	-2.639225	0.233578
C	-3.008429	-1.380440	-1.648451
C	3.877688	0.823821	0.273937
C	2.818379	-0.200690	0.644905
C	-3.114191	-2.481044	-0.814909
C	-0.266599	1.455456	0.606963
C	4.817432	0.392685	-0.848607
C	0.631282	-3.146960	1.417872
C	-1.509402	0.361863	-3.798481
C	-1.618122	1.514996	1.304283
C	5.581323	-0.889895	-0.558042
H	-0.892262	-2.121006	2.524822
H	0.310587	-1.060797	1.842517
H	-1.292207	1.527745	-2.007464
H	-2.948108	1.200489	-2.446771
H	1.538483	1.228820	-1.156880
H	0.835090	-0.176125	-1.957833
H	-2.319411	-3.495373	0.891387
H	-3.714628	-1.251677	-2.460516
H	4.455381	1.020567	1.183092
H	3.408833	1.776508	0.013310
H	3.287852	-1.095771	1.057741
H	2.178335	0.200550	1.438195
H	-3.897490	-3.210639	-0.977041
H	4.257669	0.281180	-1.780020
H	5.529525	1.200907	-1.028254
H	0.063489	-4.073481	1.322522
H	1.310285	-3.263991	2.263730
H	1.233915	-3.034341	0.517541
H	-1.486427	1.238307	-4.447621
H	-2.189988	-0.362241	-4.248509
H	-0.511213	-0.077803	-3.799574
H	-2.426525	1.567432	0.574903
H	-1.782246	0.630665	1.918275
H	6.138936	-0.817784	0.377538
H	6.300231	-1.106285	-1.349371
H	4.921941	-1.755137	-0.480853

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	1.775785
O2	C14	1.419938
O2	C10	1.393751
O3	C16	1.214169
N4	C10	1.455211
N4	C16	1.360746
N4	C5	1.430353
C5	C6	1.400649
C5	C7	1.403406
C6	C8	1.505979
C6	C11	1.393173
C7	C12	1.391181
C7	C9	1.507105
C8	H22	1.092998
C8	C18	1.527042
C8	H23	1.088907
C9	H24	1.090005
C9	C19	1.526466
C9	H25	1.093008
C10	H26	1.091781
C10	H27	1.089399
C11	H28	1.083784
C11	C15	1.383741
C12	C15	1.384669
C12	H29	1.083857
C13	C14	1.519663
C13	C17	1.526140
C13	H31	1.093327
C13	H30	1.094989
C14	H33	1.095426
C14	H32	1.091791
C15	H34	1.082660
C16	C20	1.521977
C17	H36	1.092050
C17	H35	1.092382
C17	C21	1.520845
C18	H39	1.089241
C18	H38	1.090971
C18	H37	1.090835
C19	H41	1.090894
C19	H40	1.090901
C19	H42	1.090729
C20	H43	1.090073
C20	H44	1.089020
C21	H45	1.091532
C21	H46	1.090805
C21	H47	1.090590

Solvation input


CPCM Dielectric	-0.02616948Eh
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	-1329.00125680	Eh
Nuclear Repulsion	1955.09688154	Eh
Electronic Energy	-3284.09813833	Eh
One Electron Energy	-5701.24873221	Eh
Two Electron Energy	2417.15059388	Eh
Potential Energy	-2653.24497123	Eh
Kinetic Energy	1324.24371444	Eh
Virial Ratio	2.00359265
Dispersion correction	-0.026839814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.72949	-23.63384	-0.90435
y	-18.16441	16.57562	-1.58879
z	-14.44370	13.56120	-0.88250
μ [Debye]			5.15985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.0012568	Eh
Final Single Point Energy	-1329.02809661
CPCM Dielectric	-0.02616948	Eh
Nuclear Repulsion	1955.09688154	Eh
Dispersion correction	-0.026839814	Eh

Report data

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