butachlor_CONF1000_octanol

Title:	butachlor_CONF1000_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368778
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_CONF1000_octanol
Cl	-2.963109	1.507685	2.072457
O	2.032790	0.361832	-0.143475
O	0.234244	2.579915	1.442258
N	-0.122844	0.479353	0.681367
C	-0.939424	-0.455544	-0.027061
C	-1.561315	-1.484110	0.693318
C	-1.057950	-0.360407	-1.421661
C	-1.423920	-1.648645	2.184482
C	-0.414859	0.732856	-2.240075
C	1.230711	0.083010	0.969816
C	-2.322532	-2.414610	-0.007693
C	-1.817413	-1.323917	-2.080344
C	4.114372	0.137931	-1.284176
C	3.376731	-0.039008	0.026503
C	-2.447427	-2.340734	-1.383777
C	-0.514859	1.749911	0.962261
C	5.586468	-0.236541	-1.167197
C	-0.635963	-2.899327	2.566410
C	-1.408761	1.515952	-3.092718
C	-1.967932	2.100038	0.704612
C	6.325707	-0.124900	-2.491467
H	-2.423407	-1.713591	2.621159
H	-0.955983	-0.773946	2.634070
H	0.336616	0.280963	-2.893700
H	0.130067	1.430503	-1.608540
H	1.236177	-0.990532	1.188591
H	1.583503	0.606621	1.863791
H	-2.822365	-3.207842	0.535882
H	-1.913166	-1.280065	-3.158499
H	4.025711	1.177340	-1.615040
H	3.637543	-0.480963	-2.050921
H	3.425663	-1.090433	0.343657
H	3.855396	0.554290	0.818271
H	-3.036880	-3.076732	-1.915746
H	6.067965	0.406162	-0.424260
H	5.675478	-1.259286	-0.788419
H	-1.116084	-3.807215	2.198985
H	-0.559732	-2.985448	3.651266
H	0.377756	-2.875208	2.163841
H	-0.896668	2.317114	-3.627172
H	-2.188711	1.973737	-2.482292
H	-1.897540	0.889983	-3.839516
H	-2.066877	3.181790	0.667455
H	-2.376119	1.672671	-0.206098
H	5.901033	-0.795036	-3.241559
H	7.379947	-0.383076	-2.382005
H	6.276425	0.889434	-2.892240

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	1.792278
O2	C14	1.412708
O2	C10	1.400175
O3	C16	1.216741
N4	C16	1.359005
N4	C10	1.439584
N4	C5	1.429232
C5	C7	1.402857
C5	C6	1.401300
C6	C8	1.506492
C6	C11	1.391653
C7	C12	1.392479
C7	C9	1.509500
C8	H22	1.092648
C8	C18	1.526745
C8	H23	1.089125
C9	H24	1.093685
C9	H25	1.087425
C9	C19	1.525805
C10	H26	1.095621
C10	H27	1.094451
C11	C15	1.383714
C11	H28	1.083754
C12	H29	1.083287
C12	C15	1.384211
C13	H30	1.094396
C13	C17	1.523476
C13	H31	1.094666
C13	C14	1.514365
C14	H32	1.099307
C14	H33	1.099099
C15	H34	1.082654
C16	C20	1.516705
C17	H36	1.094259
C17	C21	1.520733
C17	H35	1.094012
C18	H37	1.090769
C18	H38	1.090936
C18	H39	1.090995
C19	H40	1.090752
C19	H41	1.091104
C19	H42	1.090160
C20	H44	1.085657
C20	H43	1.086903
C21	H45	1.091819
C21	H46	1.090898
C21	H47	1.091751

Solvation input


CPCM Dielectric	-0.02617920Eh
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	-1329.00022828	Eh
Nuclear Repulsion	1934.11073255	Eh
Electronic Energy	-3263.11096083	Eh
One Electron Energy	-5659.70318881	Eh
Two Electron Energy	2396.59222798	Eh
Potential Energy	-2653.25633510	Eh
Kinetic Energy	1324.25610681	Eh
Virial Ratio	2.00358248
Dispersion correction	-0.024914753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.44659	-29.30875	0.13785
y	-11.74892	10.07100	-1.67792
z	-16.60860	15.65548	-0.95312
μ [Debye]			4.91748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00022828	Eh
Final Single Point Energy	-1329.02514304
CPCM Dielectric	-0.0261792	Eh
Nuclear Repulsion	1934.11073255	Eh
Dispersion correction	-0.024914753	Eh

Report data

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