mandipropamid_CONF139_water

Title:	mandipropamid_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398770
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_CONF139_water
Cl	2.793636	-2.807674	0.144946
O	-3.380791	-0.740086	-1.112949
O	1.892914	1.017442	1.916609
O	-2.636537	0.969506	1.914584
O	3.298130	0.507343	-0.166741
N	-2.858591	1.757385	-0.202639
C	-1.375648	3.655544	-0.710994
C	-2.584322	3.151206	0.071724
C	-0.147518	2.793107	-0.591151
C	-2.821994	-0.645863	0.172335
C	-2.780548	0.789401	0.708187
C	-1.403536	-1.166313	0.143488
C	0.289674	2.324653	0.653099
C	0.581067	2.451539	-1.715777
C	1.423983	1.540567	0.762939
C	2.180003	1.240496	-0.386208
C	1.745369	1.689941	-1.617705
C	-0.652087	-1.178693	-1.026385
C	-0.822262	-1.623924	1.322144
C	0.643765	-1.675061	-1.028044
C	0.475472	-2.109064	1.336673
C	1.193937	-2.145241	0.152096
C	-4.794414	-0.773570	-1.137671
C	4.073919	0.154269	-1.294662
C	1.141050	1.228156	3.096308
C	-5.318854	-2.060614	-0.684571
C	5.258551	-0.548471	-0.827036
C	-5.742259	-3.120647	-0.309439
C	6.252841	-1.120654	-0.473687
H	-1.164350	4.671067	-0.363628
H	-1.640907	3.746092	-1.766682
H	-2.433591	3.267966	1.142238
H	-3.453796	3.756886	-0.188657
H	-3.394619	-1.236659	0.898292
H	-2.929674	1.483721	-1.172555
H	-0.271633	2.581449	1.542028
H	0.254815	2.784746	-2.693159
H	2.289191	1.454292	-2.522600
H	-1.062252	-0.813212	-1.957733
H	-1.390076	-1.622062	2.243628
H	1.212459	-1.694221	-1.947877
H	0.909162	-2.470775	2.258895
H	-5.234845	0.028753	-0.535806
H	-5.093657	-0.596445	-2.171723
H	3.508163	-0.483767	-1.982688
H	4.385613	1.042930	-1.855143
H	1.096084	2.285940	3.368186
H	0.121892	0.842713	3.007483
H	1.652048	0.686457	3.888808
H	-6.122569	-4.063835	0.013783
H	7.133883	-1.632680	-0.156682

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	1.731446
O2	C23	1.414236
O2	C10	1.404666
O3	C25	1.414705
O3	C15	1.350744
O4	C11	1.228239
O5	C24	1.413759
O5	C16	1.354949
N6	H35	1.010288
N6	C8	1.446802
N6	C11	1.331423
C7	C9	1.505478
C7	H31	1.092263
C7	H30	1.093891
C7	C8	1.525745
C8	H33	1.091161
C8	H32	1.087361
C9	C13	1.399551
C9	C14	1.382855
C10	C12	1.511199
C10	H34	1.097248
C10	C11	1.532592
C12	C19	1.391588
C12	C18	1.390479
C13	C15	1.383298
C13	H36	1.082222
C14	H37	1.082933
C14	C17	1.394722
C15	C16	1.407888
C16	C17	1.381120
C17	H38	1.081715
C18	H39	1.081305
C18	C20	1.387666
C19	H40	1.082381
C19	C21	1.385527
C20	H41	1.081607
C20	C22	1.384373
C21	C22	1.385902
C21	H42	1.081395
C23	H44	1.090955
C23	C26	1.461786
C23	H43	1.095419
C24	C27	1.454603
C24	H45	1.095696
C24	H46	1.095906
C25	H49	1.087480
C25	H47	1.093090
C25	H48	1.093224
C26	C28	1.201526
C27	C29	1.200359
C28	H50	1.067104
C29	H51	1.067192

Solvation input


CPCM Dielectric	-0.06119387Eh
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	-1705.51907723	Eh
Nuclear Repulsion	3024.36384586	Eh
Electronic Energy	-4729.88292309	Eh
One Electron Energy	-8349.04589445	Eh
Two Electron Energy	3619.16297136	Eh
Potential Energy	-3404.94881323	Eh
Kinetic Energy	1699.42973600	Eh
Virial Ratio	2.00358317
Dispersion correction	-0.034732408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.49085	12.60580	-1.88506
y	16.88562	-15.62174	1.26388
z	-1.12183	-0.89808	-2.01991
μ [Debye]			7.72258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51907723	Eh
Final Single Point Energy	-1705.55380964
CPCM Dielectric	-0.06119387	Eh
Nuclear Repulsion	3024.36384586	Eh
Dispersion correction	-0.034732408	Eh

Report data

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