butachlor_CONF224_octanol

Title:	butachlor_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368749
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_CONF224_octanol
Cl	-1.191612	2.875415	0.208032
O	2.269907	-0.762213	0.143758
O	0.800117	1.359899	2.417381
N	0.073623	-0.216486	0.960261
C	-0.994901	-0.772749	0.188771
C	-1.953897	-1.557637	0.845771
C	-1.042339	-0.561980	-1.196223
C	-1.929765	-1.819440	2.329678
C	-0.012007	0.265338	-1.921345
C	1.287779	-1.016081	1.095814
C	-2.973684	-2.128644	0.091607
C	-2.076598	-1.163358	-1.910995
C	4.253525	0.352604	-0.586591
C	3.072701	0.387346	0.362306
C	-3.033078	-1.938078	-1.277784
C	-0.070118	0.922886	1.685483
C	3.905863	0.489784	-2.067224
C	-1.324602	-3.177095	2.676870
C	-0.559838	1.098266	-3.073475
C	-1.373099	1.690713	1.540932
C	3.346558	1.855726	-2.439759
H	-2.956649	-1.786974	2.701061
H	-1.391688	-1.039251	2.868958
H	0.766538	-0.400464	-2.306324
H	0.489883	0.929046	-1.218990
H	0.998989	-2.056808	0.959740
H	1.672611	-0.896622	2.113129
H	-3.729880	-2.725422	0.588325
H	-2.139931	-1.023685	-2.982416
H	4.813793	-0.572134	-0.419190
H	4.923851	1.168740	-0.298362
H	3.437096	0.397844	1.396868
H	2.492331	1.305339	0.216608
H	-3.830607	-2.389416	-1.854358
H	4.811869	0.308032	-2.652266
H	3.202228	-0.293589	-2.362967
H	-1.358909	-3.347390	3.753917
H	-0.282133	-3.248932	2.365454
H	-1.870240	-3.990013	2.195538
H	-1.391537	1.728237	-2.754418
H	-0.902382	0.487107	-3.909421
H	0.221795	1.754118	-3.461202
H	-2.244562	1.079159	1.322591
H	-1.548282	2.250771	2.456780
H	3.133568	1.916569	-3.508329
H	4.058101	2.650107	-2.203444
H	2.418923	2.084631	-1.912219

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	1.792506
O2	C14	1.419059
O2	C10	1.391199
O3	C16	1.218181
N4	C16	1.358226
N4	C10	1.460103
N4	C5	1.430514
C5	C7	1.401743
C5	C6	1.402630
C6	C11	1.390963
C6	C8	1.507018
C7	C12	1.393645
C7	C9	1.507263
C8	H22	1.092461
C8	C18	1.526431
C8	H23	1.090433
C9	H24	1.094364
C9	H25	1.088901
C9	C19	1.523578
C10	H27	1.094210
C10	H26	1.088590
C11	C15	1.383862
C11	H28	1.083838
C12	H29	1.082341
C12	C15	1.384197
C13	C14	1.515242
C13	H30	1.094104
C13	H31	1.094756
C13	C17	1.527076
C14	H33	1.095796
C14	H32	1.096910
C15	H34	1.082680
C16	C20	1.519280
C17	C21	1.522302
C17	H36	1.093727
C17	H35	1.093689
C18	H39	1.090980
C18	H37	1.090966
C18	H38	1.090359
C19	H41	1.090714
C19	H40	1.091047
C19	H42	1.091524
C20	H44	1.087719
C20	H43	1.086793
C21	H47	1.091422
C21	H46	1.092328
C21	H45	1.091288

Solvation input


CPCM Dielectric	-0.02386738Eh
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	-1328.99830419	Eh
Nuclear Repulsion	2001.00553382	Eh
Electronic Energy	-3330.00383801	Eh
One Electron Energy	-5793.45493191	Eh
Two Electron Energy	2463.45109390	Eh
Potential Energy	-2653.22654089	Eh
Kinetic Energy	1324.22823669	Eh
Virial Ratio	2.00360215
Dispersion correction	-0.028815298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.28649	-15.34131	-1.05482
y	-10.52505	9.21089	-1.31416
z	-9.25011	9.18298	-0.06713
μ [Debye]			4.28666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99830419	Eh
Final Single Point Energy	-1329.02711949
CPCM Dielectric	-0.02386738	Eh
Nuclear Repulsion	2001.00553382	Eh
Dispersion correction	-0.028815298	Eh

Report data

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