pretilachlor_CONF777_octanol

Title:	pretilachlor_CONF777_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366306
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_CONF777_octanol
Cl	-2.358126	-1.402919	2.684651
O	2.656360	0.133006	-1.102813
O	0.729498	-2.366378	1.812443
N	0.291658	-0.396942	0.801717
C	-0.649026	0.507834	0.221708
C	-1.033067	0.334067	-1.117682
C	-1.145640	1.554602	1.007708
C	1.652422	0.070619	1.069260
C	-0.474958	-0.800913	-1.941905
C	-0.709435	1.743221	2.439852
C	2.723359	-0.488031	0.156207
C	-1.943726	1.238116	-1.654221
C	-2.043810	2.443420	0.421057
C	-0.067924	-1.607620	1.284794
C	-2.439898	2.285704	-0.894320
C	-1.019048	-0.920754	-3.355835
C	-1.770282	2.324438	3.364117
C	3.566012	-0.413685	-2.030645
C	-1.533552	-1.997878	1.206682
C	3.446789	0.312284	-3.354490
C	4.412353	-0.256808	-4.383186
H	1.655684	1.158431	0.998458
H	1.916439	-0.176252	2.098931
H	-0.643906	-1.753768	-1.432523
H	0.609716	-0.691570	-1.984147
H	-0.377931	0.791404	2.854315
H	0.171850	2.392959	2.457505
H	3.697297	-0.294772	0.628236
H	2.627119	-1.576673	0.065072
H	-2.271841	1.134512	-2.679572
H	-2.444630	3.266597	0.997785
H	-3.142946	2.982447	-1.333155
H	-0.811784	-0.034023	-3.956440
H	-2.096451	-1.092124	-3.369881
H	-0.549706	-1.767340	-3.857726
H	-1.402982	2.330396	4.390885
H	-2.685425	1.731502	3.343931
H	-2.030664	3.353009	3.114469
H	4.595279	-0.330859	-1.650856
H	3.369469	-1.486533	-2.172221
H	-1.609035	-3.082302	1.203651
H	-2.073534	-1.599566	0.353390
H	2.420302	0.231717	-3.724511
H	3.647558	1.376990	-3.207361
H	4.313934	0.253822	-5.341361
H	4.230161	-1.318874	-4.558757
H	5.449752	-0.150061	-4.060523

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	1.793960
O2	C18	1.409684
O2	C11	1.405456
O3	C14	1.220659
N4	C14	1.352185
N4	C8	1.463513
N4	C5	1.428256
C5	C6	1.404154
C5	C7	1.400052
C6	C9	1.509639
C6	C12	1.390855
C7	C10	1.508936
C7	C13	1.393150
C8	H22	1.090119
C8	H23	1.091271
C8	C11	1.514154
C9	H25	1.090989
C9	H24	1.093593
C9	C16	1.519735
C10	C17	1.522326
C10	H27	1.095050
C10	H26	1.089784
C11	H29	1.096681
C11	H28	1.099416
C12	H30	1.081544
C12	C15	1.386029
C13	C15	1.382742
C13	H31	1.082078
C14	C19	1.518706
C15	H32	1.082730
C16	H33	1.090860
C16	H34	1.091037
C16	H35	1.090360
C17	H36	1.090503
C17	H38	1.089991
C17	H37	1.090627
C18	H39	1.100223
C18	H40	1.099853
C18	C20	1.514533
C19	H41	1.087052
C19	H42	1.085514
C20	C21	1.521314
C20	H44	1.093414
C20	H43	1.094112
C21	H45	1.090197
C21	H47	1.091652
C21	H46	1.091789

Solvation input


CPCM Dielectric	-0.02490378Eh
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	-1328.99838609	Eh
Nuclear Repulsion	1961.58794031	Eh
Electronic Energy	-3290.58632640	Eh
One Electron Energy	-5714.81787044	Eh
Two Electron Energy	2424.23154404	Eh
Potential Energy	-2653.23750935	Eh
Kinetic Energy	1324.23912326	Eh
Virial Ratio	2.00359396
Dispersion correction	-0.026175490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.53390	-18.29659	0.23731
y	7.83770	-6.97704	0.86066
z	-23.56467	22.12087	-1.44380
μ [Debye]			4.31477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99838609	Eh
Final Single Point Energy	-1329.02456158
CPCM Dielectric	-0.02490378	Eh
Nuclear Repulsion	1961.58794031	Eh
Dispersion correction	-0.026175490	Eh

Report data

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