pretilachlor_CONF247_octanol

Title:	pretilachlor_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366372
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_CONF247_octanol
Cl	-2.511907	-1.617417	2.330953
O	2.267102	0.317478	-1.373817
O	0.544864	-2.768800	1.238815
N	0.174227	-0.632965	0.613954
C	-0.719530	0.397793	0.192556
C	-1.153807	0.450762	-1.140332
C	-1.124570	1.358248	1.130024
C	1.581549	-0.299364	0.823805
C	-0.759072	-0.564568	-2.184308
C	-0.683342	1.344278	2.570671
C	2.496652	-0.610793	-0.342245
C	-1.996529	1.494015	-1.515074
C	-1.970860	2.379708	0.709736
C	-0.231794	-1.889777	0.900005
C	-2.402329	2.452290	-0.602765
C	-1.949187	-1.213359	-2.885841
C	0.239282	2.508663	2.920699
C	2.915905	0.012048	-2.589148
C	-1.717668	-2.190089	0.829741
C	4.428120	0.173200	-2.551071
C	4.879708	1.560629	-2.122894
H	1.648346	0.764322	1.052261
H	1.943748	-0.832327	1.702792
H	-0.133985	-1.345334	-1.753193
H	-0.139897	-0.068932	-2.936750
H	-1.572949	1.400953	3.202743
H	-0.197871	0.403016	2.825461
H	3.529124	-0.553814	0.027592
H	2.342979	-1.639837	-0.693093
H	-2.337244	1.560385	-2.541175
H	-2.301535	3.122202	1.426671
H	-3.059507	3.253836	-0.915443
H	-1.603138	-1.964865	-3.596786
H	-2.542448	-0.490098	-3.445344
H	-2.616706	-1.711679	-2.181505
H	1.153101	2.497404	2.325099
H	0.529170	2.462984	3.971383
H	-0.247553	3.470948	2.756826
H	2.662527	-1.007431	-2.912982
H	2.497711	0.697624	-3.331163
H	-1.855157	-3.266769	0.775501
H	-2.230493	-1.724738	-0.005840
H	4.879314	-0.584337	-1.903937
H	4.795552	-0.041011	-3.558746
H	4.580858	1.791335	-1.099410
H	4.458911	2.333213	-2.769979
H	5.965668	1.651448	-2.169807

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	1.792319
O2	C18	1.411121
O2	C11	1.406599
O3	C14	1.220931
N4	C8	1.461466
N4	C5	1.427880
N4	C14	1.351390
C5	C6	1.402852
C5	C7	1.401919
C6	C12	1.392476
C6	C9	1.508839
C7	C13	1.391485
C7	C10	1.506765
C8	C11	1.514620
C8	H23	1.089888
C8	H22	1.089992
C9	H25	1.093253
C9	C16	1.526254
C9	H24	1.089123
C10	H27	1.089300
C10	H26	1.092761
C10	C17	1.526285
C11	H28	1.098191
C11	H29	1.098017
C12	H30	1.083224
C12	C15	1.383934
C13	H31	1.083808
C13	C15	1.383507
C14	C19	1.517546
C15	H32	1.082648
C16	H33	1.090850
C16	H34	1.090004
C16	H35	1.090868
C17	H36	1.090840
C17	H37	1.090898
C17	H38	1.090805
C18	H40	1.093383
C18	C20	1.521254
C18	H39	1.099275
C19	H42	1.085236
C19	H41	1.086777
C20	C21	1.520601
C20	H44	1.093756
C20	H43	1.093719
C21	H46	1.092097
C21	H47	1.090760
C21	H45	1.090897

Solvation input


CPCM Dielectric	-0.02636069Eh
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	-1328.99643915	Eh
Nuclear Repulsion	1981.45678187	Eh
Electronic Energy	-3310.45322102	Eh
One Electron Energy	-5754.64510432	Eh
Two Electron Energy	2444.19188329	Eh
Potential Energy	-2653.23964098	Eh
Kinetic Energy	1324.24320182	Eh
Virial Ratio	2.00358940
Dispersion correction	-0.027376028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.26550	-22.04564	0.21985
y	12.17799	-11.19737	0.98062
z	-18.11432	16.71631	-1.39801
μ [Debye]			4.37631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99643915	Eh
Final Single Point Energy	-1329.02381518
CPCM Dielectric	-0.02636069	Eh
Nuclear Repulsion	1981.45678187	Eh
Dispersion correction	-0.027376028	Eh

Report data

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