mandipropamid_CONF98_water

Title:	mandipropamid_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398720
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_CONF98_water
Cl	2.560372	-2.894378	1.018930
O	-3.322096	-0.785324	-1.363881
O	2.003895	0.718109	2.135493
O	-2.924712	1.547695	1.178532
O	3.537590	0.577579	0.078556
N	-2.483730	1.723008	-1.033625
C	-1.178162	3.699241	-0.168397
C	-2.274609	3.156763	-1.089160
C	0.078166	2.873557	-0.154018
C	-2.842385	-0.478088	-0.075236
C	-2.763620	1.039956	0.072720
C	-1.477429	-1.070938	0.196976
C	0.435955	2.175721	1.001584
C	0.899581	2.779676	-1.264579
C	1.591049	1.413240	1.053957
C	2.419798	1.334328	-0.078263
C	2.064099	2.015047	-1.229319
C	-0.490806	-1.073091	-0.785142
C	-1.190515	-1.615877	1.441618
C	0.752665	-1.630639	-0.537461
C	0.054004	-2.169172	1.708546
C	1.013549	-2.176121	0.710599
C	-3.620698	-2.150280	-1.572491
C	4.474995	0.516619	-0.975173
C	1.209107	0.772591	3.304933
C	-4.741562	-2.606474	-0.752855
C	4.032032	-0.333820	-2.077010
C	-5.663704	-2.970729	-0.073808
C	3.684006	-1.049446	-2.976326
H	-1.557240	3.802307	0.847268
H	-0.958111	4.711808	-0.515027
H	-3.207994	3.683526	-0.878028
H	-2.021025	3.375528	-2.124531
H	-3.540961	-0.827428	0.695108
H	-2.362749	1.208135	-1.891534
H	-0.205775	2.248647	1.869694
H	0.650131	3.310924	-2.175102
H	2.681720	1.971794	-2.116363
H	-0.682693	-0.652462	-1.764312
H	-1.948683	-1.624965	2.214952
H	1.508293	-1.636870	-1.311413
H	0.263107	-2.594612	2.680577
H	-3.871062	-2.254208	-2.629095
H	-2.751879	-2.790388	-1.384446
H	4.728912	1.513674	-1.348797
H	5.383512	0.098163	-0.540757
H	1.689294	0.124562	4.034406
H	1.157360	1.785068	3.713625
H	0.193289	0.409835	3.130892
H	-6.486026	-3.294386	0.524744
H	3.373965	-1.682765	-3.777159

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	1.733096
O2	C23	1.412723
O2	C10	1.408944
O3	C25	1.415007
O3	C15	1.350322
O4	C11	1.227424
O5	C16	1.358941
O5	C24	1.411662
N6	C8	1.449989
N6	H35	1.007839
N6	C11	1.329999
C7	H30	1.088989
C7	C8	1.531105
C7	H31	1.092642
C7	C9	1.503436
C8	H33	1.088189
C8	H32	1.092366
C9	C14	1.384515
C9	C13	1.396569
C10	C11	1.527270
C10	H34	1.097031
C10	C12	1.512837
C12	C19	1.388673
C12	C18	1.392115
C13	C15	1.385050
C13	H36	1.082012
C14	C17	1.393558
C14	H37	1.083283
C15	C16	1.405338
C16	C17	1.383774
C17	H38	1.081746
C18	H39	1.082831
C18	C20	1.385072
C19	C21	1.387881
C19	H40	1.083027
C20	C22	1.386818
C20	H41	1.081672
C21	C22	1.384440
C21	H42	1.081465
C23	H43	1.090823
C23	C26	1.461592
C23	H44	1.095420
C24	C27	1.460653
C24	H46	1.090516
C24	H45	1.094617
C25	H48	1.093077
C25	H47	1.087498
C25	H49	1.092597
C26	C28	1.201721
C27	C29	1.200838
C28	H50	1.067348
C29	H51	1.067029

Solvation input


CPCM Dielectric	-0.05743493Eh
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	-1705.51797597	Eh
Nuclear Repulsion	3035.43166708	Eh
Electronic Energy	-4740.94964305	Eh
One Electron Energy	-8371.37546919	Eh
Two Electron Energy	3630.42582614	Eh
Potential Energy	-3404.95055030	Eh
Kinetic Energy	1699.43257433	Eh
Virial Ratio	2.00358084
Dispersion correction	-0.035082767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.66105	10.32945	-0.33160
y	14.37876	-14.29688	0.08187
z	-3.89391	1.87113	-2.02278
μ [Debye]			5.21428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51797597	Eh
Final Single Point Energy	-1705.55305873
CPCM Dielectric	-0.05743493	Eh
Nuclear Repulsion	3035.43166708	Eh
Dispersion correction	-0.035082767	Eh

Report data

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