mandipropamid_CONF14_octanol

Title:	mandipropamid_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398850
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
mandipropamid_CONF14_octanol
Cl	2.505768	-3.088532	0.828767
O	-3.421543	-0.609863	-1.107327
O	1.874573	0.938904	1.935417
O	-2.596889	1.233008	1.765805
O	3.323062	0.165160	-0.023949
N	-2.703053	1.830895	-0.420391
C	-1.079324	3.582586	-1.035695
C	-2.347252	3.223341	-0.263685
C	0.091277	2.667399	-0.788248
C	-2.902259	-0.516198	0.192967
C	-2.735351	0.951978	0.581942
C	-1.547240	-1.178074	0.335079
C	0.434462	2.260152	0.505565
C	0.860906	2.214037	-1.844314
C	1.507622	1.415371	0.730344
C	2.296188	0.983761	-0.353665
C	1.964527	1.387804	-1.631899
C	-0.667126	-1.249142	-0.739183
C	-1.146214	-1.677797	1.569125
C	0.581059	-1.836147	-0.594070
C	0.106372	-2.248319	1.734247
C	0.958711	-2.329326	0.644253
C	-3.898370	-1.888026	-1.467316
C	4.118105	-0.377334	-1.052213
C	1.071622	1.253884	3.053800
C	-5.108324	-2.257675	-0.735135
C	5.029535	0.605652	-1.634866
C	-6.104755	-2.549456	-0.131228
C	5.790971	1.413324	-2.095135
H	-0.819982	4.613329	-0.774518
H	-1.298321	3.591363	-2.106341
H	-2.229839	3.429058	0.797785
H	-3.166875	3.853912	-0.614644
H	-3.594882	-0.951927	0.924898
H	-2.831001	1.488517	-1.360926
H	-0.156455	2.606557	1.343342
H	0.615179	2.505073	-2.858415
H	2.541769	1.067990	-2.489234
H	-0.945224	-0.857989	-1.709637
H	-1.818597	-1.631782	2.417094
H	1.248714	-1.903668	-1.442811
H	0.404085	-2.634946	2.699776
H	-4.114005	-1.848951	-2.536557
H	-3.136734	-2.662838	-1.323132
H	4.698298	-1.177681	-0.591100
H	3.507799	-0.836841	-1.837321
H	0.035582	0.930625	2.922383
H	1.498690	0.719336	3.900044
H	1.081215	2.324461	3.277878
H	-6.993887	-2.805232	0.401315
H	6.464297	2.134520	-2.503017

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	C22	1.733155
O2	C10	1.403280
O2	C23	1.410906
O3	C15	1.346802
O3	C25	1.412347
O4	C11	1.224615
O5	C24	1.408446
O5	C16	1.353991
N6	C8	1.445703
N6	H35	1.009059
N6	C11	1.333495
C7	C8	1.527317
C7	H31	1.092849
C7	H30	1.094487
C7	C9	1.506355
C8	H32	1.087577
C8	H33	1.092050
C9	C13	1.399135
C9	C14	1.383164
C10	C11	1.527973
C10	H34	1.097866
C10	C12	1.514712
C12	C19	1.390473
C12	C18	1.390572
C13	C15	1.384143
C13	H36	1.082150
C14	H37	1.083275
C14	C17	1.394905
C15	C16	1.408261
C16	C17	1.380989
C17	H38	1.081902
C18	H39	1.082645
C18	C20	1.386939
C19	H40	1.083175
C19	C21	1.386266
C20	H41	1.081981
C20	C22	1.385385
C21	C22	1.386049
C21	H42	1.081832
C23	H44	1.095998
C23	H43	1.091468
C23	C26	1.461752
C24	C27	1.461660
C24	H45	1.090782
C24	H46	1.095452
C25	H47	1.093227
C25	H49	1.093818
C25	H48	1.088236
C26	C28	1.201131
C27	C29	1.201652
C28	H50	1.067511
C29	H51	1.067642

Solvation input


CPCM Dielectric	-0.04606820Eh
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	-1705.52738708	Eh
Nuclear Repulsion	3020.28661288	Eh
Electronic Energy	-4725.81399996	Eh
One Electron Energy	-8340.35727678	Eh
Two Electron Energy	3614.54327682	Eh
Potential Energy	-3404.95102582	Eh
Kinetic Energy	1699.42363875	Eh
Virial Ratio	2.00359166
Dispersion correction	-0.034569508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.65693	10.48981	-1.16712
y	15.29657	-15.21533	0.08124
z	-4.36485	2.36777	-1.99708
μ [Debye]			5.88308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52738708	Eh
Final Single Point Energy	-1705.56195658
CPCM Dielectric	-0.0460682	Eh
Nuclear Repulsion	3020.28661288	Eh
Dispersion correction	-0.034569508	Eh

Report data

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