pretilachlor_CONF303_octanol

Title:	pretilachlor_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366356
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_CONF303_octanol
Cl	-2.270037	-1.666347	2.850545
O	2.577903	0.181988	-1.084889
O	0.836894	-2.163438	1.976290
N	0.226159	-0.312943	0.839104
C	-0.798338	0.480583	0.235829
C	-1.150669	0.247095	-1.104763
C	-1.413173	1.480659	0.994500
C	1.539686	0.292224	1.074278
C	-0.509963	-0.873756	-1.885274
C	-1.069198	1.756318	2.435456
C	2.678276	-0.265222	0.244376
C	-2.131905	1.053245	-1.669683
C	-2.391658	2.264478	0.384771
C	-0.021175	-1.521158	1.391841
C	-2.745638	2.057195	-0.934096
C	-0.802836	-0.889474	-3.376970
C	-0.339847	3.083124	2.627813
C	3.534273	-0.413837	-1.932576
C	-1.436576	-2.064761	1.313298
C	3.359886	0.098574	-3.346909
C	4.364820	-0.540143	-4.293560
H	1.451912	1.361527	0.885029
H	1.800601	0.180395	2.128514
H	-0.825444	-1.833975	-1.462478
H	0.568109	-0.834833	-1.736421
H	-1.997222	1.778819	3.011863
H	-0.474839	0.949017	2.861759
H	3.617301	0.083894	0.697298
H	2.694585	-1.360224	0.290501
H	-2.430071	0.903039	-2.698615
H	-2.884729	3.038860	0.960894
H	-3.509215	2.671706	-1.394132
H	-0.503496	0.040499	-3.862939
H	-1.858983	-1.055649	-3.593301
H	-0.247896	-1.699736	-3.850424
H	-0.115228	3.246508	3.682692
H	-0.943043	3.925695	2.286859
H	0.603079	3.109560	2.080486
H	4.551307	-0.189745	-1.577824
H	3.429956	-1.508642	-1.915801
H	-1.395986	-3.148342	1.231317
H	-2.043677	-1.668058	0.506136
H	2.343302	-0.114801	-3.690451
H	3.477431	1.185467	-3.359381
H	4.253992	-0.152416	-5.306433
H	4.236263	-1.623129	-4.342187
H	5.391851	-0.344437	-3.979248

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	1.793466
O2	C11	1.406064
O2	C18	1.410044
O3	C14	1.220814
N4	C14	1.351472
N4	C8	1.465226
N4	C5	1.429412
C5	C6	1.405646
C5	C7	1.397768
C6	C9	1.508645
C6	C12	1.389905
C7	C10	1.506871
C7	C13	1.394121
C8	H22	1.089462
C8	H23	1.091786
C8	C11	1.515213
C9	C16	1.520256
C9	H24	1.095584
C9	H25	1.088996
C10	H26	1.092694
C10	C17	1.526227
C10	H27	1.089372
C11	H29	1.096094
C11	H28	1.099449
C12	H30	1.081742
C12	C15	1.387686
C13	C15	1.381187
C13	H31	1.083838
C14	C19	1.518234
C15	H32	1.082731
C16	H35	1.090248
C16	H33	1.091155
C16	H34	1.090807
C17	H37	1.090881
C17	H36	1.090834
C17	H38	1.090585
C18	H39	1.100193
C18	H40	1.099892
C18	C20	1.514369
C19	H41	1.087436
C19	H42	1.085106
C20	H44	1.093302
C20	H43	1.094072
C20	C21	1.521184
C21	H46	1.091673
C21	H47	1.091735
C21	H45	1.090196

Solvation input


CPCM Dielectric	-0.02550444Eh
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	-1328.99884747	Eh
Nuclear Repulsion	1958.71975811	Eh
Electronic Energy	-3287.71860557	Eh
One Electron Energy	-5709.00221552	Eh
Two Electron Energy	2421.28360995	Eh
Potential Energy	-2653.23287991	Eh
Kinetic Energy	1324.23403244	Eh
Virial Ratio	2.00359817
Dispersion correction	-0.026360295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.75684	-20.68338	0.07346
y	9.69124	-8.81731	0.87393
z	-25.36747	23.85094	-1.51653
μ [Debye]			4.45287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99884747	Eh
Final Single Point Energy	-1329.02520776
CPCM Dielectric	-0.02550444	Eh
Nuclear Repulsion	1958.71975811	Eh
Dispersion correction	-0.026360295	Eh

Report data

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