pretilachlor_CONF851_octanol

Title:	pretilachlor_CONF851_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366297
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_CONF851_octanol
Cl	-2.930046	-2.749032	1.763593
O	2.460115	0.484428	-1.021293
O	-0.073007	-3.129323	1.033058
N	0.123783	-1.097703	0.083812
C	-0.353704	0.236343	-0.096133
C	-1.242834	0.500286	-1.144114
C	0.102105	1.253455	0.750440
C	1.302225	-1.577120	-0.652831
C	-1.767666	-0.575937	-2.057502
C	1.072627	1.012893	1.876217
C	1.854476	-0.603563	-1.666075
C	-1.677399	1.809883	-1.331106
C	-0.361468	2.547516	0.532930
C	-0.477750	-1.985884	0.902108
C	-1.242469	2.827066	-0.498899
C	-3.227465	-0.919091	-1.775393
C	0.463285	1.258038	3.253425
C	2.752104	1.557848	-1.885752
C	-1.664818	-1.493362	1.712762
C	3.353914	2.698905	-1.093011
C	4.640615	2.332239	-0.368441
H	2.090580	-1.845599	0.056193
H	1.036167	-2.490106	-1.190520
H	-1.166898	-1.482168	-1.983940
H	-1.676904	-0.232488	-3.090851
H	1.475327	0.001399	1.834590
H	1.925687	1.683803	1.744419
H	2.586634	-1.154219	-2.273369
H	1.070740	-0.272144	-2.359643
H	-2.360982	2.032191	-2.142316
H	-0.015189	3.350582	1.173306
H	-1.583621	3.842109	-0.659096
H	-3.582429	-1.682099	-2.469685
H	-3.872740	-0.046883	-1.886329
H	-3.362806	-1.307127	-0.765430
H	0.098891	2.280773	3.359285
H	1.206909	1.093534	4.034480
H	-0.374222	0.588238	3.450127
H	3.451746	1.239202	-2.673217
H	1.838275	1.898363	-2.393596
H	-2.120233	-0.582431	1.338532
H	-1.337232	-1.317056	2.737649
H	3.545086	3.514846	-1.795055
H	2.614919	3.078430	-0.381148
H	5.066268	3.201901	0.134024
H	5.393866	1.956035	-1.064151
H	4.480392	1.565980	0.390689

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	1.783281
O2	C11	1.402236
O2	C18	1.408821
O3	C14	1.220007
N4	C8	1.470105
N4	C14	1.349191
N4	C5	1.428304
C5	C7	1.399630
C5	C6	1.399458
C6	C12	1.392428
C6	C9	1.505982
C7	C10	1.505708
C7	C13	1.391691
C8	H22	1.093755
C8	C11	1.509787
C8	H23	1.092447
C9	H25	1.092705
C9	C16	1.525894
C9	H24	1.089765
C10	H26	1.089505
C10	H27	1.093253
C10	C17	1.525810
C11	H28	1.099128
C11	H29	1.097778
C12	C15	1.384339
C12	H30	1.083867
C13	C15	1.385273
C13	H31	1.083931
C14	C19	1.519496
C15	H32	1.082756
C16	H35	1.090374
C16	H33	1.090973
C16	H34	1.090611
C17	H37	1.090910
C17	H36	1.090860
C17	H38	1.090294
C18	H39	1.100516
C18	C20	1.514142
C18	H40	1.099518
C19	H42	1.090316
C19	H41	1.085010
C20	H44	1.094030
C20	H43	1.093239
C20	C21	1.521527
C21	H47	1.090460
C21	H45	1.090855
C21	H46	1.092213

Solvation input


CPCM Dielectric	-0.02851737Eh
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	-1328.99583697	Eh
Nuclear Repulsion	2001.39241744	Eh
Electronic Energy	-3330.38825441	Eh
One Electron Energy	-5793.92964811	Eh
Two Electron Energy	2463.54139369	Eh
Potential Energy	-2653.24770365	Eh
Kinetic Energy	1324.25186668	Eh
Virial Ratio	2.00358238
Dispersion correction	-0.029197154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.75483	-19.22920	0.52563
y	21.79094	-19.14412	2.64682
z	-9.88405	8.51835	-1.36570
μ [Debye]			7.68746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99583697	Eh
Final Single Point Energy	-1329.02503412
CPCM Dielectric	-0.02851737	Eh
Nuclear Repulsion	2001.39241744	Eh
Dispersion correction	-0.029197154	Eh

Report data

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