pretilachlor_CONF315_octanol

Title:	pretilachlor_CONF315_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366354
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_CONF315_octanol
Cl	-2.072491	-1.317439	2.825747
O	2.147014	0.360956	-1.195632
O	-0.205721	-3.491184	1.024860
N	0.070112	-1.409837	0.179618
C	-0.434346	-0.081146	0.023193
C	-1.255403	0.221736	-1.067412
C	-0.069173	0.891679	0.967091
C	1.454168	-1.711612	-0.194070
C	-1.685636	-0.807592	-2.082735
C	0.860873	0.557676	2.105461
C	1.940202	-1.004256	-1.438448
C	-1.728237	1.527995	-1.191394
C	-0.560345	2.180677	0.801231
C	-0.652439	-2.380722	0.784227
C	-1.383911	2.497741	-0.269254
C	-1.391333	-0.411043	-3.525421
C	0.737010	1.445954	3.334124
C	2.457434	1.100333	-2.353451
C	-2.078574	-2.052075	1.190257
C	2.412450	2.581284	-2.039563
C	3.372851	3.017344	-0.943709
H	2.130201	-1.506334	0.641445
H	1.518259	-2.780403	-0.392274
H	-2.762356	-0.973615	-1.975506
H	-1.214540	-1.768565	-1.878563
H	0.709465	-0.477625	2.412049
H	1.890061	0.605105	1.734890
H	2.877760	-1.492775	-1.740231
H	1.230595	-1.160733	-2.262111
H	-2.381614	1.784647	-2.016546
H	-0.303322	2.955048	1.511988
H	-1.762025	3.506609	-0.377654
H	-1.906832	0.504630	-3.816298
H	-1.718464	-1.197056	-4.207260
H	-0.323789	-0.255170	-3.687784
H	-0.283221	1.457398	3.720604
H	1.035083	2.476919	3.141375
H	1.385634	1.071447	4.126829
H	3.451877	0.822334	-2.734297
H	1.738555	0.874997	-3.154273
H	-2.642328	-2.979334	1.252531
H	-2.596270	-1.366458	0.526830
H	2.644846	3.114020	-2.965773
H	1.388859	2.862572	-1.774014
H	4.401862	2.737690	-1.178922
H	3.122121	2.575771	0.021460
H	3.349410	4.100581	-0.817490

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	1.792918
O2	C11	1.401975
O2	C18	1.408398
O3	C14	1.220896
N4	C8	1.465033
N4	C14	1.352867
N4	C5	1.429813
C5	C7	1.403810
C5	C6	1.398317
C6	C12	1.394724
C6	C9	1.508475
C7	C13	1.389343
C7	C10	1.507458
C8	H23	1.088902
C8	H22	1.094187
C8	C11	1.511641
C9	C16	1.524863
C9	H25	1.089535
C9	H24	1.094709
C10	H26	1.090307
C10	H27	1.094897
C10	C17	1.521181
C11	H29	1.098384
C11	H28	1.099427
C12	C15	1.381778
C12	H30	1.083350
C13	C15	1.387346
C13	H31	1.082075
C14	C19	1.518792
C15	H32	1.082837
C16	H35	1.091013
C16	H34	1.090750
C16	H33	1.090324
C17	H38	1.090573
C17	H37	1.090362
C17	H36	1.091040
C18	H40	1.099490
C18	C20	1.514518
C18	H39	1.100565
C19	H42	1.085456
C19	H41	1.086971
C20	C21	1.520991
C20	H44	1.094248
C20	H43	1.093472
C21	H47	1.090818
C21	H46	1.090598
C21	H45	1.091968

Solvation input


CPCM Dielectric	-0.02655886Eh
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	-1328.99389489	Eh
Nuclear Repulsion	2030.02420695	Eh
Electronic Energy	-3359.01810183	Eh
One Electron Energy	-5851.78192415	Eh
Two Electron Energy	2492.76382231	Eh
Potential Energy	-2653.23865559	Eh
Kinetic Energy	1324.24476070	Eh
Virial Ratio	2.00358630
Dispersion correction	-0.029678806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.03972	-17.01253	0.02719
y	16.98463	-15.66926	1.31538
z	-19.66963	17.58448	-2.08514
μ [Debye]			6.26685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99389489	Eh
Final Single Point Energy	-1329.02357369
CPCM Dielectric	-0.02655886	Eh
Nuclear Repulsion	2030.02420695	Eh
Dispersion correction	-0.029678806	Eh

Report data

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