mandipropamid_CONF34_water

Title:	mandipropamid_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398740
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_CONF34_water
Cl	2.636494	-3.096203	0.708882
O	-3.335141	-0.888089	-1.110499
O	1.815940	0.976944	2.007382
O	-2.675048	1.181077	1.703714
O	3.355728	0.183509	0.125842
N	-2.705233	1.689467	-0.508842
C	-1.098693	3.439427	-1.156312
C	-2.376341	3.094427	-0.398502
C	0.079927	2.558184	-0.836881
C	-2.832026	-0.641739	0.178355
C	-2.745173	0.848791	0.523325
C	-1.442213	-1.224186	0.290507
C	0.387037	2.205480	0.481532
C	0.892924	2.084233	-1.850721
C	1.472843	1.397120	0.770155
C	2.309646	0.951864	-0.269941
C	2.009755	1.296854	-1.573149
C	-0.618339	-1.368128	-0.820673
C	-0.964579	-1.611319	1.538477
C	0.643045	-1.933038	-0.695376
C	0.299917	-2.161010	1.680008
C	1.087315	-2.334629	0.553354
C	-4.744245	-0.823497	-1.213956
C	4.223461	-0.339151	-0.856679
C	0.977624	1.336567	3.088750
C	-5.397421	-1.951233	-0.551700
C	5.089051	0.687575	-1.432974
C	-5.932094	-2.874632	0.000739
C	5.802033	1.535864	-1.897194
H	-0.863464	4.485090	-0.937711
H	-1.292162	3.392299	-2.230401
H	-2.285608	3.344787	0.655758
H	-3.196334	3.697162	-0.792136
H	-3.465022	-1.104286	0.945935
H	-2.726500	1.292416	-1.437529
H	-0.238502	2.569239	1.286031
H	0.670864	2.330302	-2.881687
H	2.620864	0.958927	-2.399094
H	-0.946638	-1.058182	-1.803462
H	-1.590336	-1.505696	2.415535
H	1.266174	-2.061048	-1.570246
H	0.651471	-2.469596	2.655027
H	-5.144315	0.113074	-0.810651
H	-4.978679	-0.836401	-2.279203
H	4.834007	-1.086546	-0.349734
H	3.672748	-0.857744	-1.648411
H	-0.045887	0.978750	2.951038
H	1.396705	0.863948	3.973993
H	0.955277	2.417980	3.245925
H	-6.404328	-3.702491	0.481221
H	6.436957	2.284184	-2.316833

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	1.733245
O2	C10	1.405332
O2	C23	1.414372
O3	C25	1.414729
O3	C15	1.350923
O4	C11	1.228271
O5	C16	1.356946
O5	C24	1.411199
N6	C8	1.447155
N6	C11	1.331803
N6	H35	1.010228
C7	H31	1.092391
C7	H30	1.093860
C7	C8	1.525020
C7	C9	1.505912
C8	H32	1.087371
C8	H33	1.091158
C9	C13	1.398903
C9	C14	1.383281
C10	C11	1.532393
C10	H34	1.097184
C10	C12	1.511093
C12	C19	1.391199
C12	C18	1.390758
C13	C15	1.384097
C13	H36	1.082053
C14	H37	1.082937
C14	C17	1.394390
C15	C16	1.407228
C16	C17	1.381052
C17	H38	1.081589
C18	H39	1.081536
C18	C20	1.387772
C19	H40	1.082570
C19	C21	1.386052
C20	H41	1.081700
C20	C22	1.384911
C21	C22	1.385456
C21	H42	1.081424
C23	H44	1.090815
C23	C26	1.461852
C23	H43	1.095389
C24	C27	1.461345
C24	H45	1.090119
C24	H46	1.095017
C25	H47	1.092965
C25	H49	1.093004
C25	H48	1.087498
C26	C28	1.201553
C27	C29	1.201432
C28	H50	1.067342
C29	H51	1.067337

Solvation input


CPCM Dielectric	-0.05868999Eh
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	-1705.51929216	Eh
Nuclear Repulsion	3020.40803451	Eh
Electronic Energy	-4725.92732667	Eh
One Electron Energy	-8340.97307445	Eh
Two Electron Energy	3615.04574778	Eh
Potential Energy	-3404.93818387	Eh
Kinetic Energy	1699.41889171	Eh
Virial Ratio	2.00358970
Dispersion correction	-0.034680125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.43109	11.78776	-1.64333
y	17.29670	-16.43834	0.85836
z	-3.83470	1.72240	-2.11230
μ [Debye]			7.14382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51929216	Eh
Final Single Point Energy	-1705.55397229
CPCM Dielectric	-0.05868999	Eh
Nuclear Repulsion	3020.40803451	Eh
Dispersion correction	-0.034680125	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License