mandipropamid_CONF248_water

Title:	mandipropamid_CONF248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398747
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_CONF248_water
Cl	2.655023	-2.969340	0.995123
O	-3.329754	-1.215996	-1.124184
O	2.071720	0.774882	2.067653
O	-2.953747	1.509851	1.067856
O	3.411468	0.154205	-0.028480
N	-2.514272	1.423760	-1.149547
C	-1.161023	3.451166	-0.528844
C	-2.296478	2.841703	-1.357398
C	0.059309	2.577659	-0.443125
C	-2.820290	-0.660257	0.064305
C	-2.779540	0.873387	0.033044
C	-1.426333	-1.195441	0.282897
C	0.478608	2.088053	0.795587
C	0.780017	2.225758	-1.572180
C	1.601482	1.284158	0.908365
C	2.329904	0.945561	-0.244425
C	1.907609	1.414266	-1.476119
C	-0.983744	-1.454272	1.574911
C	-0.568224	-1.440252	-0.785196
C	0.277827	-1.982735	1.804822
C	0.692776	-1.975038	-0.570191
C	1.100863	-2.252970	0.724452
C	-4.724265	-1.058718	-1.292223
C	4.130506	-0.329958	-1.141318
C	1.358149	1.054873	3.256346
C	-5.488237	-1.895595	-0.368877
C	4.967950	0.702065	-1.749618
C	-6.107949	-2.582899	0.397363
C	5.658758	1.552694	-2.241569
H	-1.511862	3.684592	0.475584
H	-0.911112	4.408346	-0.993406
H	-3.217464	3.395942	-1.165676
H	-2.080622	2.955905	-2.417562
H	-3.439235	-0.934460	0.927382
H	-2.326645	0.809018	-1.926659
H	-0.090735	2.352114	1.677622
H	0.477961	2.586149	-2.548037
H	2.442893	1.165633	-2.382551
H	-1.636304	-1.264761	2.418004
H	-0.871577	-1.232265	-1.803018
H	0.603330	-2.190946	2.815010
H	1.344816	-2.176240	-1.409538
H	-5.039482	-0.015356	-1.178957
H	-4.948816	-1.346781	-2.320263
H	4.761318	-1.135347	-0.763924
H	3.465368	-0.768395	-1.892748
H	1.868756	0.522021	4.055219
H	1.359384	2.122749	3.490014
H	0.323898	0.705238	3.208279
H	-6.660123	-3.192822	1.077069
H	6.270750	2.309707	-2.679556

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	1.732588
O2	C10	1.407446
O2	C23	1.413377
O3	C15	1.350716
O3	C25	1.414415
O4	C11	1.227302
O5	C24	1.410616
O5	C16	1.357445
N6	H35	1.008471
N6	C8	1.449551
N6	C11	1.331089
C7	C9	1.503187
C7	H31	1.092917
C7	H30	1.089243
C7	C8	1.532059
C8	H33	1.087926
C8	H32	1.091858
C9	C14	1.384926
C9	C13	1.396400
C10	C11	1.534504
C10	C12	1.509079
C10	H34	1.096897
C12	C18	1.390028
C12	C19	1.391800
C13	C15	1.385573
C13	H36	1.082527
C14	H37	1.083243
C14	C17	1.392555
C15	C16	1.405052
C16	C17	1.383867
C17	H38	1.081650
C18	H39	1.082846
C18	C20	1.386973
C19	H40	1.082240
C19	C21	1.386486
C20	C22	1.384780
C20	H41	1.081565
C21	H42	1.081731
C21	C22	1.385598
C23	H44	1.090995
C23	C26	1.461706
C23	H43	1.095808
C24	C27	1.461647
C24	H45	1.090413
C24	H46	1.095118
C25	H49	1.092808
C25	H48	1.093143
C25	H47	1.087589
C26	C28	1.201480
C27	C29	1.201167
C28	H50	1.067194
C29	H51	1.067443

Solvation input


CPCM Dielectric	-0.06060252Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.51678590	Eh
Nuclear Repulsion	3022.20328663	Eh
Electronic Energy	-4727.72007254	Eh
One Electron Energy	-8344.42642194	Eh
Two Electron Energy	3616.70634941	Eh
Potential Energy	-3404.94593486	Eh
Kinetic Energy	1699.42914896	Eh
Virial Ratio	2.00358217
Dispersion correction	-0.035001287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.79944	11.64191	-1.15753
y	16.10746	-15.73127	0.37619
z	-4.46031	2.38748	-2.07283
μ [Debye]			6.10986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5167859	Eh
Final Single Point Energy	-1705.55178719
CPCM Dielectric	-0.06060252	Eh
Nuclear Repulsion	3022.20328663	Eh
Dispersion correction	-0.035001287	Eh

Report data

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