butachlor_CONF52_octanol

Title:	butachlor_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368722
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_CONF52_octanol
Cl	-1.716264	2.765738	0.777306
O	2.123689	-0.335354	-0.285365
O	0.624845	1.221695	2.454115
N	0.019986	-0.259747	0.848945
C	-1.018068	-0.886658	0.090986
C	-1.679686	-1.984695	0.660426
C	-1.342763	-0.421942	-1.188080
C	-1.354817	-2.519926	2.031675
C	-0.614260	0.695898	-1.885283
C	1.357062	-0.835057	0.761961
C	-2.705158	-2.587440	-0.059212
C	-2.386536	-1.048924	-1.867414
C	3.554717	1.316657	-1.261094
C	2.684528	0.950871	-0.077704
C	-3.066404	-2.116971	-1.311149
C	-0.231039	0.740289	1.733382
C	4.731172	0.379399	-1.505451
C	-2.364703	-2.087386	3.091626
C	0.206304	0.193481	-3.070758
C	-1.646019	1.289486	1.792663
C	5.614480	0.852233	-2.650317
H	-0.354187	-2.227160	2.349874
H	-1.346319	-3.611172	1.980343
H	0.029587	1.236739	-1.195348
H	-1.347471	1.421861	-2.244052
H	1.242371	-1.902515	0.575714
H	1.858330	-0.705478	1.724923
H	-3.227982	-3.433930	0.370684
H	-2.665740	-0.688976	-2.850878
H	3.928880	2.328758	-1.077700
H	2.937528	1.383642	-2.163104
H	3.278263	0.955515	0.846276
H	1.900226	1.707660	0.036099
H	-3.875467	-2.587432	-1.855339
H	5.328241	0.301220	-0.591316
H	4.369199	-0.628692	-1.721509
H	-3.377374	-2.393685	2.826003
H	-2.372020	-1.006030	3.231789
H	-2.124422	-2.539816	4.054682
H	0.733259	1.020048	-3.549770
H	-0.426337	-0.272555	-3.827840
H	0.948493	-0.541695	-2.761588
H	-2.420525	0.614917	1.443083
H	-1.862492	1.587388	2.815840
H	6.028919	1.842886	-2.452075
H	5.054174	0.913664	-3.585640
H	6.452706	0.173820	-2.815946

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	1.793099
O2	C10	1.390795
O2	C14	1.418463
O3	C16	1.218091
N4	C16	1.358423
N4	C10	1.458191
N4	C5	1.430061
C5	C7	1.399070
C5	C6	1.402742
C6	C11	1.390242
C6	C8	1.507427
C7	C12	1.394297
C7	C9	1.505448
C8	H23	1.092486
C8	H22	1.090056
C8	C18	1.526583
C9	H25	1.092399
C9	C19	1.526794
C9	H24	1.087685
C10	H27	1.093323
C10	H26	1.089637
C11	C15	1.385347
C11	H28	1.083836
C12	H29	1.083844
C12	C15	1.382887
C13	H31	1.095003
C13	C14	1.513750
C13	H30	1.094523
C13	C17	1.523880
C14	H32	1.098309
C14	H33	1.095815
C15	H34	1.082617
C16	C20	1.518980
C17	C21	1.521356
C17	H35	1.094644
C17	H36	1.092682
C18	H39	1.090828
C18	H37	1.090815
C18	H38	1.090427
C19	H42	1.089456
C19	H40	1.091030
C19	H41	1.091145
C20	H44	1.087427
C20	H43	1.084947
C21	H45	1.091995
C21	H46	1.092037
C21	H47	1.091009

Solvation input


CPCM Dielectric	-0.02402170Eh
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	-1329.00153198	Eh
Nuclear Repulsion	1971.32092821	Eh
Electronic Energy	-3300.32246019	Eh
One Electron Energy	-5733.98864132	Eh
Two Electron Energy	2433.66618113	Eh
Potential Energy	-2653.25030278	Eh
Kinetic Energy	1324.24877080	Eh
Virial Ratio	2.00358902
Dispersion correction	-0.027617594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.94465	-20.89733	-0.95268
y	-10.65255	9.19595	-1.45660
z	-11.31702	11.06377	-0.25325
μ [Debye]			4.47056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00153198	Eh
Final Single Point Energy	-1329.02914957
CPCM Dielectric	-0.0240217	Eh
Nuclear Repulsion	1971.32092821	Eh
Dispersion correction	-0.027617594	Eh

Report data

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