mandipropamid_CONF189_water

Title:	mandipropamid_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398760
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_CONF189_water
Cl	2.730968	-3.107839	-0.078560
O	-3.377755	-0.421949	-0.692360
O	1.841576	1.063591	-2.336710
O	-2.013798	0.866163	2.297539
O	3.143874	0.577502	-0.176817
N	-2.872183	1.878416	0.458416
C	-1.461897	3.861735	0.034423
C	-2.595767	3.243391	0.851078
C	-0.217863	3.016120	0.018693
C	-2.686658	-0.553288	0.522655
C	-2.493088	0.817481	1.168310
C	-1.330168	-1.204414	0.354010
C	0.220357	2.444408	-1.177831
C	0.495589	2.755457	1.175995
C	1.349462	1.643433	-1.220928
C	2.057570	1.379064	-0.036531
C	1.620068	1.933888	1.153248
C	-0.640313	-1.126862	-0.850324
C	-0.744568	-1.872518	1.424022
C	0.605211	-1.721100	-0.993810
C	0.509679	-2.449354	1.303857
C	1.172306	-2.371325	0.088947
C	-3.944989	-1.619406	-1.183221
C	3.867254	0.247844	0.993498
C	1.104155	1.195083	-3.536864
C	-5.082516	-2.062893	-0.379731
C	5.034376	-0.525795	0.598784
C	-6.011960	-2.425826	0.289851
C	6.013036	-1.152650	0.298845
H	-1.253964	4.848946	0.454796
H	-1.803518	4.026517	-0.989663
H	-2.355262	3.256452	1.911392
H	-3.499730	3.840127	0.724930
H	-3.273775	-1.138759	1.244021
H	-3.215407	1.726013	-0.478107
H	-0.340827	2.641744	-2.082457
H	0.182782	3.185386	2.119489
H	2.142337	1.743731	2.081235
H	-1.067656	-0.611356	-1.700650
H	-1.273209	-1.957906	2.364769
H	1.123895	-1.672887	-1.941311
H	0.954828	-2.963855	2.144483
H	-4.273628	-1.413274	-2.202711
H	-3.204450	-2.424423	-1.242698
H	4.199195	1.147575	1.523079
H	3.250397	-0.332820	1.688991
H	1.637027	0.620734	-4.290979
H	0.091493	0.794333	-3.440933
H	1.042914	2.234796	-3.867943
H	-6.838470	-2.746087	0.884484
H	6.877493	-1.715280	0.025177

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	1.732033
O2	C10	1.403968
O2	C23	1.413012
O3	C25	1.414726
O3	C15	1.350319
O4	C11	1.227700
O5	C24	1.414776
O5	C16	1.357291
N6	C11	1.331633
N6	C8	1.446978
N6	H35	1.009012
C7	C9	1.504305
C7	H30	1.092948
C7	H31	1.092067
C7	C8	1.528050
C8	H33	1.090484
C8	H32	1.087327
C9	C14	1.384307
C9	C13	1.396625
C10	C11	1.527530
C10	C12	1.514091
C10	H34	1.099023
C12	C19	1.390761
C12	C18	1.390084
C13	C15	1.385026
C13	H36	1.082690
C14	C17	1.392819
C14	H37	1.082990
C15	C16	1.405028
C16	C17	1.383767
C17	H38	1.081704
C18	H39	1.082323
C18	C20	1.387457
C19	H40	1.082477
C19	C21	1.385754
C20	H41	1.081257
C20	C22	1.384468
C21	H42	1.081444
C21	C22	1.386063
C23	H44	1.095440
C23	H43	1.090804
C23	C26	1.461590
C24	H46	1.096081
C24	C27	1.454816
C24	H45	1.095517
C25	H47	1.087437
C25	H49	1.092871
C25	H48	1.093292
C26	C28	1.201635
C27	C29	1.200286
C28	H50	1.067368
C29	H51	1.067114

Solvation input


CPCM Dielectric	-0.06228348Eh
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	-1705.51926772	Eh
Nuclear Repulsion	3009.82024658	Eh
Electronic Energy	-4715.33951430	Eh
One Electron Energy	-8320.01901969	Eh
Two Electron Energy	3604.67950538	Eh
Potential Energy	-3404.95433826	Eh
Kinetic Energy	1699.43507053	Eh
Virial Ratio	2.00358013
Dispersion correction	-0.033573188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.96498	11.91151	-2.05347
y	16.29774	-15.55980	0.73794
z	-4.41652	2.82692	-1.58960
μ [Debye]			6.86197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51926772	Eh
Final Single Point Energy	-1705.55284091
CPCM Dielectric	-0.06228348	Eh
Nuclear Repulsion	3009.82024658	Eh
Dispersion correction	-0.033573188	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License