pretilachlor_CONF287_octanol

Title:	pretilachlor_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366359
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
pretilachlor_CONF287_octanol
Cl	-1.654437	-1.217079	3.160658
O	2.429743	-0.250619	-1.372334
O	1.448630	-1.049066	2.075170
N	0.264140	0.166566	0.580093
C	-1.035938	0.579194	0.144644
C	-1.581470	0.059121	-1.035249
C	-1.736853	1.513198	0.920275
C	1.378631	1.084898	0.332315
C	-0.867744	-0.939440	-1.905664
C	-1.175987	2.134231	2.172588
C	2.664434	0.473701	-0.193587
C	-2.852375	0.480252	-1.417504
C	-3.002678	1.908809	0.498421
C	0.412160	-0.843177	1.465640
C	-3.561425	1.395205	-0.659161
C	-0.440655	-0.338866	-3.242672
C	-0.715347	3.572510	1.947342
C	3.585882	-0.900468	-1.850912
C	-0.778654	-1.756868	1.693316
C	3.258130	-1.677479	-3.109290
C	4.473935	-2.432649	-3.625907
H	1.017042	1.821232	-0.384420
H	1.631250	1.631388	1.246361
H	-1.538729	-1.781581	-2.093549
H	0.001448	-1.348700	-1.394598
H	-1.951950	2.128150	2.941226
H	-0.351501	1.549027	2.578027
H	3.349733	1.314336	-0.377716
H	3.142341	-0.157388	0.561095
H	-3.294676	0.071878	-2.318882
H	-3.560332	2.619960	1.096876
H	-4.553278	1.701971	-0.966220
H	-1.299719	0.023394	-3.808978
H	0.063629	-1.085842	-3.857099
H	0.242826	0.499432	-3.107005
H	-1.541432	4.209840	1.628443
H	0.061417	3.633380	1.184217
H	-0.309736	3.993875	2.868218
H	4.379936	-0.168508	-2.060559
H	3.981718	-1.582303	-1.083967
H	-0.410081	-2.762365	1.884965
H	-1.491378	-1.790223	0.875173
H	2.448348	-2.382559	-2.901200
H	2.894192	-0.990939	-3.878562
H	4.236322	-2.985932	-4.534763
H	4.839237	-3.152487	-2.890917
H	5.297490	-1.755703	-3.861313

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	C19	1.792055
O2	C11	1.403269
O2	C18	1.409964
O3	C14	1.219913
N4	C14	1.351179
N4	C8	1.465202
N4	C5	1.431810
C5	C7	1.401873
C5	C6	1.400082
C6	C12	1.392361
C6	C9	1.504710
C7	C13	1.391683
C7	C10	1.506167
C8	C11	1.517704
C8	H23	1.094508
C8	H22	1.089332
C9	H25	1.088199
C9	C16	1.526658
C9	H24	1.093034
C10	C17	1.526948
C10	H26	1.092227
C10	H27	1.089322
C11	H29	1.093715
C11	H28	1.100093
C12	H30	1.083920
C12	C15	1.383826
C13	H31	1.083911
C13	C15	1.384191
C14	C19	1.518126
C15	H32	1.082665
C16	H33	1.090837
C16	H35	1.090090
C16	H34	1.090778
C17	H36	1.091010
C17	H38	1.090908
C17	H37	1.090609
C18	C20	1.514821
C18	H40	1.099904
C18	H39	1.100109
C19	H42	1.085563
C19	H41	1.087934
C20	H43	1.093703
C20	H44	1.093420
C20	C21	1.521630
C21	H45	1.090230
C21	H47	1.091748
C21	H46	1.091706

Solvation input


CPCM Dielectric	-0.02478163Eh
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	-1328.99638117	Eh
Nuclear Repulsion	1965.80777576	Eh
Electronic Energy	-3294.80415693	Eh
One Electron Energy	-5723.53398762	Eh
Two Electron Energy	2428.72983069	Eh
Potential Energy	-2653.24330111	Eh
Kinetic Energy	1324.24691995	Eh
Virial Ratio	2.00358654
Dispersion correction	-0.027087594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.43690	-18.69442	-0.25752
y	5.15137	-4.48603	0.66534
z	-26.52824	24.90770	-1.62053
μ [Debye]			4.50058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99638117	Eh
Final Single Point Energy	-1329.02346876
CPCM Dielectric	-0.02478163	Eh
Nuclear Repulsion	1965.80777576	Eh
Dispersion correction	-0.027087594	Eh

Report data

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