pretilachlor_CONF286_octanol

Title:	pretilachlor_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366360
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_CONF286_octanol
Cl	-2.152536	-1.577147	2.781511
O	2.481121	0.243969	-0.837498
O	-0.389728	-3.490252	0.815847
N	0.033601	-1.419431	0.022341
C	-0.365163	-0.055189	-0.116899
C	-1.042845	0.343906	-1.272756
C	-0.044636	0.852514	0.903497
C	1.382024	-1.840144	-0.374072
C	-1.413585	-0.610393	-2.378943
C	0.759441	0.425655	2.105248
C	2.038271	-0.958182	-1.411424
C	-1.404809	1.684543	-1.395312
C	-0.438344	2.176341	0.746092
C	-0.757672	-2.344419	0.606941
C	-1.108702	2.591503	-0.395451
C	-2.921532	-0.776935	-2.546723
C	0.510382	1.226379	3.374692
C	2.746774	1.257049	-1.779303
C	-2.155095	-1.922026	1.020922
C	3.164121	2.519272	-1.053672
C	3.428802	3.659653	-2.023613
H	2.027781	-1.916725	0.506272
H	1.311314	-2.840964	-0.800605
H	-0.962912	-1.588627	-2.214555
H	-0.994064	-0.236357	-3.316662
H	0.579842	-0.627172	2.320838
H	1.819755	0.492237	1.842574
H	2.884591	-1.521636	-1.827822
H	1.350965	-0.774352	-2.246982
H	-1.924518	2.016375	-2.286602
H	-0.211797	2.903275	1.514999
H	-1.396902	3.629736	-0.502445
H	-3.409418	0.168254	-2.787141
H	-3.386595	-1.169234	-1.641571
H	-3.140032	-1.473046	-3.357563
H	-0.546094	1.230507	3.646396
H	0.840238	2.262174	3.291674
H	1.062172	0.783880	4.204636
H	3.538499	0.944243	-2.476308
H	1.851023	1.454383	-2.387119
H	-2.835587	-2.753766	0.853418
H	-2.538021	-1.040343	0.519224
H	2.376441	2.807597	-0.351995
H	4.061270	2.320847	-0.461027
H	2.535669	3.909496	-2.599451
H	4.219372	3.408262	-2.733232
H	3.738701	4.561209	-1.494748

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	1.794052
O2	C11	1.403807
O2	C18	1.408510
O3	C14	1.221457
N4	C8	1.467102
N4	C14	1.350360
N4	C5	1.428131
C5	C7	1.402808
C5	C6	1.398047
C6	C12	1.394039
C6	C9	1.507244
C7	C13	1.390072
C7	C10	1.507632
C8	H22	1.094474
C8	C11	1.511495
C8	H23	1.090216
C9	H25	1.093260
C9	C16	1.526365
C9	H24	1.089528
C10	H26	1.089578
C10	H27	1.094393
C10	C17	1.521406
C11	H28	1.098693
C11	H29	1.097424
C12	C15	1.382019
C12	H30	1.083793
C13	C15	1.387393
C13	H31	1.082116
C14	C19	1.517428
C15	H32	1.082790
C16	H34	1.090634
C16	H35	1.090768
C16	H33	1.090512
C17	H37	1.090215
C17	H38	1.090452
C17	H36	1.090863
C18	H39	1.100224
C18	H40	1.100341
C18	C20	1.514571
C19	H42	1.084296
C19	H41	1.087621
C20	H43	1.093582
C20	H44	1.093379
C20	C21	1.520299
C21	H47	1.090201
C21	H46	1.091676
C21	H45	1.091649

Solvation input


CPCM Dielectric	-0.02695386Eh
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	-1328.99501475	Eh
Nuclear Repulsion	2010.98177023	Eh
Electronic Energy	-3339.97678498	Eh
One Electron Energy	-5813.38498518	Eh
Two Electron Energy	2473.40820020	Eh
Potential Energy	-2653.24622039	Eh
Kinetic Energy	1324.25120564	Eh
Virial Ratio	2.00358226
Dispersion correction	-0.029063474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.04206	-14.93517	0.10689
y	18.83711	-17.07166	1.76544
z	-18.47285	16.31195	-2.16090
μ [Debye]			7.09781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99501475	Eh
Final Single Point Energy	-1329.02407823
CPCM Dielectric	-0.02695386	Eh
Nuclear Repulsion	2010.98177023	Eh
Dispersion correction	-0.029063474	Eh

Report data

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