mandipropamid_CONF35_water

Title:	mandipropamid_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398739
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_CONF35_water
Cl	2.622401	-3.073365	0.447311
O	-3.454775	-0.938144	-1.048450
O	1.794207	0.971835	2.043348
O	-2.696548	1.203309	1.677475
O	3.414366	0.207464	0.222071
N	-2.708762	1.649870	-0.549111
C	-1.064364	3.357527	-1.231835
C	-2.353719	3.051045	-0.477342
C	0.114099	2.492589	-0.867299
C	-2.880527	-0.658223	0.203020
C	-2.772437	0.839909	0.506768
C	-1.484018	-1.231963	0.246403
C	0.385617	2.154035	0.462590
C	0.973540	2.034506	-1.850156
C	1.481025	1.374848	0.792205
C	2.363735	0.945685	-0.215971
C	2.100358	1.277198	-1.530708
C	-0.703960	-1.336808	-0.901116
C	-0.952658	-1.642777	1.463920
C	0.566587	-1.889990	-0.841296
C	0.321884	-2.183214	1.540304
C	1.062976	-2.321074	0.378206
C	-4.866192	-0.852399	-1.078073
C	4.358205	-0.258174	-0.717979
C	0.925862	1.340126	3.097637
C	-5.502425	-1.940878	-0.337372
C	5.223951	0.810481	-1.211954
C	-6.030585	-2.832879	0.269906
C	5.954185	1.680353	-1.603577
H	-0.828619	4.410464	-1.050779
H	-1.245458	3.271480	-2.305694
H	-2.271067	3.331521	0.570031
H	-3.158746	3.655891	-0.897798
H	-3.466738	-1.102942	1.016577
H	-2.747994	1.230105	-1.467181
H	-0.272572	2.508904	1.244182
H	0.782105	2.271547	-2.889399
H	2.748674	0.952007	-2.333396
H	-1.076395	-1.006296	-1.861466
H	-1.543376	-1.562632	2.367725
H	1.156174	-1.987891	-1.742726
H	0.716150	-2.511892	2.492088
H	-5.229275	0.106791	-0.693071
H	-5.158811	-0.904843	-2.127691
H	4.963907	-0.996878	-0.192518
H	3.880008	-0.775491	-1.555836
H	0.880372	2.424338	3.228459
H	-0.087737	0.959839	2.946747
H	1.334448	0.896672	4.002678
H	-6.494192	-3.627795	0.810755
H	6.597951	2.461837	-1.941425

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	1.732779
O2	C10	1.405096
O2	C23	1.414329
O3	C25	1.414633
O3	C15	1.351244
O4	C11	1.228159
O5	C16	1.356715
O5	C24	1.411150
N6	C8	1.447238
N6	C11	1.332281
N6	H35	1.010245
C7	H31	1.092416
C7	H30	1.094090
C7	C8	1.525001
C7	C9	1.506579
C8	H32	1.087423
C8	H33	1.091188
C9	C13	1.398909
C9	C14	1.383650
C10	C11	1.532431
C10	C12	1.510396
C10	H34	1.096947
C12	C19	1.390489
C12	C18	1.391504
C13	C15	1.384087
C13	H36	1.081680
C14	H37	1.082987
C14	C17	1.394733
C15	C16	1.407045
C16	C17	1.381232
C17	H38	1.081837
C18	H39	1.081766
C18	C20	1.387039
C19	H40	1.082698
C19	C21	1.386493
C20	H41	1.081561
C20	C22	1.385432
C21	C22	1.385169
C21	H42	1.081373
C23	H44	1.090905
C23	C26	1.462264
C23	H43	1.095491
C24	C27	1.461352
C24	H45	1.090260
C24	H46	1.094666
C25	H48	1.093055
C25	H47	1.093023
C25	H49	1.087517
C26	C28	1.201418
C27	C29	1.201369
C28	H50	1.067399
C29	H51	1.067377

Solvation input


CPCM Dielectric	-0.05861661Eh
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	-1705.51926785	Eh
Nuclear Repulsion	3015.06858976	Eh
Electronic Energy	-4720.58785761	Eh
One Electron Energy	-8330.30146582	Eh
Two Electron Energy	3609.71360821	Eh
Potential Energy	-3404.93314528	Eh
Kinetic Energy	1699.41387742	Eh
Virial Ratio	2.00359264
Dispersion correction	-0.034511660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.22972	11.66058	-1.56914
y	17.20317	-16.36374	0.83944
z	-3.03714	0.96476	-2.07238
μ [Debye]			6.94317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51926785	Eh
Final Single Point Energy	-1705.55377951
CPCM Dielectric	-0.05861661	Eh
Nuclear Repulsion	3015.06858976	Eh
Dispersion correction	-0.034511660	Eh

Report data

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