pretilachlor_CONF61_octanol

Title:	pretilachlor_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366326
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_CONF61_octanol
Cl	-0.377583	-2.825329	1.657000
O	2.071677	-0.345606	-1.908103
O	1.746184	-0.732094	1.406030
N	0.338066	0.669776	0.324332
C	-0.981663	1.137993	0.035442
C	-1.750567	0.523769	-0.961837
C	-1.449910	2.263787	0.727366
C	1.436549	1.407449	-0.298580
C	-1.320340	-0.722767	-1.691841
C	-0.689032	2.901247	1.859472
C	1.710702	0.998868	-1.738165
C	-2.991708	1.078669	-1.268647
C	-2.694965	2.782396	0.388963
C	0.612468	-0.363373	1.150327
C	-3.459480	2.200741	-0.608555
C	-2.284823	-1.889206	-1.491915
C	-1.223331	2.463323	3.220605
C	3.421626	-0.647968	-1.623125
C	-0.565143	-1.056009	1.813778
C	3.673095	-2.112877	-1.919351
C	2.852427	-3.072361	-1.068079
H	1.177975	2.467945	-0.306390
H	2.327669	1.305935	0.318369
H	-0.323808	-1.030480	-1.384715
H	-1.250053	-0.501165	-2.760055
H	0.375673	2.676213	1.806172
H	-0.776831	3.986659	1.775367
H	0.815707	1.166225	-2.342798
H	2.484538	1.673039	-2.131017
H	-3.597277	0.624822	-2.044071
H	-3.065318	3.655015	0.914512
H	-4.422356	2.621373	-0.869577
H	-2.404895	-2.136494	-0.437094
H	-1.910271	-2.779707	-1.998237
H	-3.273899	-1.675312	-1.897323
H	-1.128521	1.385902	3.359749
H	-2.276831	2.720846	3.337261
H	-0.671292	2.950901	4.025170
H	4.083362	-0.025745	-2.241385
H	3.669822	-0.433238	-0.576362
H	-1.539165	-0.791235	1.416737
H	-0.550603	-0.818386	2.877558
H	3.490082	-2.302894	-2.980971
H	4.738211	-2.298114	-1.756799
H	3.105571	-4.107085	-1.301627
H	1.780984	-2.957797	-1.235649
H	3.040494	-2.923258	-0.004110

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	1.786127
O2	C11	1.402424
O2	C18	1.412444
O3	C14	1.219283
N4	C14	1.350911
N4	C8	1.462479
N4	C5	1.429814
C5	C7	1.401937
C5	C6	1.401089
C6	C12	1.393728
C6	C9	1.507267
C7	C13	1.390552
C7	C10	1.505641
C8	H22	1.091592
C8	H23	1.088589
C8	C11	1.521349
C9	C16	1.526689
C9	H25	1.093219
C9	H24	1.087239
C10	H27	1.092200
C10	C17	1.526413
C10	H26	1.089531
C11	H28	1.092980
C11	H29	1.098936
C12	H30	1.083500
C12	C15	1.383321
C13	H31	1.083894
C13	C15	1.384864
C14	C19	1.518776
C15	H32	1.082679
C16	H33	1.090053
C16	H34	1.090708
C16	H35	1.090127
C17	H36	1.090498
C17	H37	1.090774
C17	H38	1.090781
C18	H40	1.097006
C18	C20	1.515568
C18	H39	1.098773
C19	H42	1.090094
C19	H41	1.084650
C20	H43	1.093909
C20	H44	1.093256
C20	C21	1.522751
C21	H45	1.090541
C21	H46	1.090502
C21	H47	1.090702

Solvation input


CPCM Dielectric	-0.02874610Eh
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	-1328.99757863	Eh
Nuclear Repulsion	2003.07834880	Eh
Electronic Energy	-3332.07592743	Eh
One Electron Energy	-5798.18366522	Eh
Two Electron Energy	2466.10773779	Eh
Potential Energy	-2653.24343656	Eh
Kinetic Energy	1324.24585793	Eh
Virial Ratio	2.00358825
Dispersion correction	-0.028716819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.12253	-6.19779	-1.07526
y	6.87740	-4.46994	2.40745
z	-8.79007	8.31999	-0.47008
μ [Debye]			6.80756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99757863	Eh
Final Single Point Energy	-1329.02629545
CPCM Dielectric	-0.0287461	Eh
Nuclear Repulsion	2003.0783488	Eh
Dispersion correction	-0.028716819	Eh

Report data

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