mandipropamid_CONF2_water

Title:	mandipropamid_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398755
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_CONF2_water
Cl	2.416095	-2.902891	0.959162
O	-3.461959	-0.375833	-1.055975
O	1.826892	0.985305	2.050604
O	-2.660787	1.369118	1.898861
O	3.388126	0.420124	0.099054
N	-2.752504	2.048280	-0.264968
C	-1.083759	3.772572	-0.842106
C	-2.349076	3.424096	-0.065249
C	0.093969	2.861857	-0.609612
C	-2.976151	-0.319003	0.261687
C	-2.794692	1.132917	0.700445
C	-1.629930	-0.993844	0.418498
C	0.400867	2.368984	0.663111
C	0.917399	2.510417	-1.664927
C	1.490746	1.540310	0.866184
C	2.334315	1.217636	-0.212091
C	2.039501	1.706385	-1.469848
C	-0.703532	-0.984122	-0.618427
C	-1.283037	-1.579913	1.629388
C	0.540918	-1.572856	-0.459692
C	-0.035807	-2.160009	1.807953
C	0.866064	-2.153866	0.756248
C	-4.278780	-1.489540	-1.344349
C	4.377288	0.189400	-0.881430
C	0.979367	1.214610	3.160139
C	-3.549925	-2.755953	-1.396416
C	3.963000	-0.764959	-1.907049
C	-2.967945	-3.805764	-1.449765
C	3.645811	-1.556249	-2.753404
H	-0.820124	4.801475	-0.579284
H	-1.309840	3.786470	-1.910923
H	-2.215052	3.595217	0.999952
H	-3.151010	4.090254	-0.387208
H	-3.693184	-0.768547	0.960364
H	-2.860814	1.736788	-1.219092
H	-0.225133	2.639346	1.502679
H	0.699229	2.867960	-2.663608
H	2.658346	1.465289	-2.323530
H	-0.942216	-0.527121	-1.569910
H	-1.994049	-1.599702	2.445889
H	1.249598	-1.572504	-1.276623
H	0.220564	-2.616924	2.754021
H	-5.091103	-1.574616	-0.613572
H	-4.737944	-1.294979	-2.314772
H	4.699003	1.124443	-1.351859
H	5.238501	-0.212352	-0.346302
H	0.953559	2.270201	3.442649
H	-0.041981	0.873866	2.973586
H	1.392989	0.642348	3.987260
H	-2.449040	-4.736319	-1.503680
H	3.349277	-2.257376	-3.501413

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	1.733438
O2	C10	1.405515
O2	C23	1.410921
O3	C25	1.414902
O3	C15	1.350509
O4	C11	1.228789
O5	C24	1.411745
O5	C16	1.357702
N6	C8	1.447588
N6	H35	1.009510
N6	C11	1.331049
C7	C8	1.525113
C7	H31	1.092555
C7	H30	1.094176
C7	C9	1.506817
C8	H32	1.087151
C8	H33	1.091111
C9	C14	1.383921
C9	C13	1.398905
C10	C11	1.527582
C10	H34	1.097441
C10	C12	1.514038
C12	C18	1.390511
C12	C19	1.389268
C13	C15	1.384115
C13	H36	1.081594
C14	C17	1.394144
C14	H37	1.082958
C15	C16	1.406558
C16	C17	1.381211
C17	H38	1.081605
C18	H39	1.082192
C18	C20	1.385807
C19	H40	1.082868
C19	C21	1.387076
C20	H41	1.081482
C20	C22	1.386291
C21	C22	1.385457
C21	H42	1.081454
C23	H44	1.091057
C23	C26	1.462102
C23	H43	1.095966
C24	H46	1.090621
C24	C27	1.460935
C24	H45	1.095039
C25	H48	1.092731
C25	H49	1.087518
C25	H47	1.093046
C26	C28	1.201520
C27	C29	1.201277
C28	H50	1.066819
C29	H51	1.067253

Solvation input


CPCM Dielectric	-0.05678922Eh
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	-1705.51794165	Eh
Nuclear Repulsion	3062.81566292	Eh
Electronic Energy	-4768.33360457	Eh
One Electron Energy	-8426.85284845	Eh
Two Electron Energy	3658.51924388	Eh
Potential Energy	-3404.94954817	Eh
Kinetic Energy	1699.43160652	Eh
Virial Ratio	2.00358139
Dispersion correction	-0.035785340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.75176	10.34277	-1.40899
y	15.95282	-15.16242	0.79040
z	-4.08720	2.05762	-2.02957
μ [Debye]			6.59358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51794165	Eh
Final Single Point Energy	-1705.55372699
CPCM Dielectric	-0.05678922	Eh
Nuclear Repulsion	3062.81566292	Eh
Dispersion correction	-0.035785340	Eh

Report data

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