butachlor_CONF316_octanol

Title:	butachlor_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368743
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_CONF316_octanol
Cl	-1.294139	2.971530	0.620311
O	1.836322	-0.893356	-1.017502
O	1.086701	1.261578	1.714840
N	0.091653	-0.392978	0.526800
C	-1.086808	-1.009092	0.003493
C	-1.680721	-2.034560	0.751861
C	-1.585215	-0.627469	-1.248823
C	-1.180206	-2.446635	2.111421
C	-0.952753	0.458496	-2.083785
C	1.345797	-1.091599	0.270888
C	-2.799072	-2.674005	0.228391
C	-2.707656	-1.297163	-1.732732
C	4.000635	0.209686	-0.672275
C	2.589160	0.293103	-1.229760
C	-3.309965	-2.309280	-1.005779
C	0.080268	0.750438	1.257313
C	4.798840	1.474491	-0.964039
C	-1.965399	-1.797044	3.248420
C	-1.950717	1.422807	-2.714819
C	-1.265499	1.410502	1.500181
C	6.227511	1.393767	-0.447779
H	-0.121851	-2.216730	2.234816
H	-1.267196	-3.531746	2.198450
H	-0.359418	-0.009016	-2.875033
H	-0.246059	1.032644	-1.488222
H	1.152361	-2.160492	0.359916
H	2.060228	-0.811631	1.046578
H	-3.269159	-3.468376	0.796388
H	-3.114869	-1.028834	-2.699262
H	4.507903	-0.657123	-1.106868
H	3.973514	0.049995	0.410159
H	2.071873	1.171291	-0.827947
H	2.629630	0.423984	-2.313372
H	-4.178766	-2.817071	-1.405193
H	4.810894	1.661082	-2.042172
H	4.295599	2.334156	-0.511698
H	-3.027982	-2.035139	3.184929
H	-1.867986	-0.711003	3.239672
H	-1.602209	-2.151019	4.213964
H	-2.579649	0.943254	-3.464678
H	-1.418495	2.232610	-3.214868
H	-2.603601	1.870645	-1.965505
H	-2.128552	0.836754	1.180482
H	-1.359192	1.633994	2.561302
H	6.251358	1.225558	0.630694
H	6.776959	2.314855	-0.647498
H	6.775735	0.575984	-0.919660

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	1.792150
O2	C10	1.392790
O2	C14	1.421092
O3	C16	1.217991
N4	C10	1.458232
N4	C16	1.356901
N4	C5	1.429062
C5	C7	1.400836
C5	C6	1.401561
C6	C11	1.390547
C6	C8	1.506229
C7	C9	1.508804
C7	C12	1.393747
C8	H23	1.092066
C8	C18	1.526847
C8	H22	1.090045
C9	H25	1.088006
C9	H24	1.093932
C9	C19	1.524478
C10	H26	1.089897
C10	H27	1.091095
C11	H28	1.083802
C11	C15	1.384634
C12	H29	1.082591
C12	C15	1.384058
C13	C14	1.519872
C13	H30	1.094326
C13	H31	1.094486
C13	C17	1.523807
C14	H33	1.092237
C14	H32	1.095561
C15	H34	1.082681
C16	C20	1.518472
C17	H35	1.094227
C17	H36	1.094024
C17	C21	1.521230
C18	H39	1.090633
C18	H37	1.090781
C18	H38	1.090436
C19	H41	1.090454
C19	H42	1.090086
C19	H40	1.089869
C20	H44	1.088441
C20	H43	1.084553
C21	H46	1.090955
C21	H45	1.091772
C21	H47	1.091783

Solvation input


CPCM Dielectric	-0.02522046Eh
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	-1328.99946893	Eh
Nuclear Repulsion	1959.21314671	Eh
Electronic Energy	-3288.21261564	Eh
One Electron Energy	-5709.75285880	Eh
Two Electron Energy	2421.54024317	Eh
Potential Energy	-2653.24698798	Eh
Kinetic Energy	1324.24751905	Eh
Virial Ratio	2.00358842
Dispersion correction	-0.026751891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.85821	-17.83561	-0.97741
y	-7.65409	6.19789	-1.45620
z	-4.35145	4.34529	-0.00616
μ [Debye]			4.45784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99946893	Eh
Final Single Point Energy	-1329.02622082
CPCM Dielectric	-0.02522046	Eh
Nuclear Repulsion	1959.21314671	Eh
Dispersion correction	-0.026751891	Eh

Report data

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