mandipropamid_CONF377_water

Title:	mandipropamid_CONF377_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398736
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_CONF377_water
Cl	2.584764	-2.984996	-2.420739
O	-3.558843	-0.769338	-0.838920
O	2.636016	2.578908	2.288082
O	-1.370093	0.635898	1.534573
O	3.658810	0.852521	0.568172
N	-2.624670	1.575609	-0.107579
C	-1.177220	3.514571	-0.683068
C	-2.324068	2.965177	0.165602
C	0.133043	2.835891	-0.401676
C	-2.467561	-0.848492	0.043563
C	-2.108249	0.544628	0.558101
C	-1.230717	-1.433341	-0.600863
C	0.785985	3.083054	0.806964
C	0.681302	1.926113	-1.293181
C	1.958014	2.417668	1.132822
C	2.498075	1.499824	0.221374
C	1.862054	1.259628	-0.979500
C	-0.924081	-1.161965	-1.930543
C	-0.354515	-2.203405	0.151987
C	0.240486	-1.649781	-2.501491
C	0.820449	-2.689965	-0.401480
C	1.107356	-2.403212	-1.725421
C	-4.108874	-2.016091	-1.211357
C	3.480300	-0.502655	0.958638
C	1.968885	3.216207	3.362025
C	-4.768892	-2.689648	-0.094799
C	2.485326	-0.656396	2.015321
C	-5.310903	-3.238410	0.826526
C	1.632659	-0.773147	2.854308
H	-1.102058	4.584720	-0.475349
H	-1.432335	3.415116	-1.740121
H	-2.105208	3.082016	1.226104
H	-3.224887	3.543941	-0.035822
H	-2.725652	-1.441686	0.931282
H	-3.189636	1.379904	-0.919934
H	0.347097	3.790583	1.500019
H	0.188725	1.725909	-2.236253
H	2.286053	0.543914	-1.674048
H	-1.589356	-0.562575	-2.538760
H	-0.584175	-2.432102	1.185213
H	0.472145	-1.431421	-3.535042
H	1.498730	-3.283522	0.196259
H	-4.835348	-1.812139	-1.998699
H	-3.351735	-2.681833	-1.639248
H	3.190590	-1.121210	0.102471
H	4.453924	-0.857050	1.299866
H	2.621111	3.125725	4.227608
H	1.792846	4.276456	3.168218
H	1.015350	2.732125	3.585802
H	-5.797353	-3.726925	1.641239
H	0.886695	-0.888719	3.608343

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	1.733400
O2	C10	1.405681
O2	C23	1.412670
O3	C25	1.415827
O3	C15	1.349189
O4	C11	1.227478
O5	C16	1.373527
O5	C24	1.421560
N6	C11	1.331444
N6	C8	1.447718
N6	H35	1.008666
C7	H30	1.092710
C7	C9	1.502191
C7	H31	1.091941
C7	C8	1.528834
C8	H33	1.089502
C8	H32	1.089135
C9	C14	1.386746
C9	C13	1.395791
C10	H34	1.098424
C10	C12	1.512321
C10	C11	1.527952
C12	C18	1.391301
C12	C19	1.388349
C13	H36	1.083303
C13	C15	1.386569
C14	H37	1.082635
C14	C17	1.391680
C15	C16	1.401728
C16	C17	1.379969
C17	H38	1.083706
C18	H39	1.082491
C18	C20	1.385699
C19	H40	1.082867
C19	C21	1.386942
C20	C22	1.386148
C20	H41	1.081469
C21	H42	1.081511
C21	C22	1.384689
C23	H44	1.095245
C23	H43	1.090536
C23	C26	1.461508
C24	C27	1.459517
C24	H46	1.090860
C24	H45	1.095246
C25	H47	1.087575
C25	H48	1.092098
C25	H49	1.092539
C26	C28	1.201564
C27	C29	1.201903
C28	H50	1.067257
C29	H51	1.066953

Solvation input


CPCM Dielectric	-0.06420222Eh
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	-1705.51825962	Eh
Nuclear Repulsion	3011.04817105	Eh
Electronic Energy	-4716.56643067	Eh
One Electron Energy	-8323.08046029	Eh
Two Electron Energy	3606.51402962	Eh
Potential Energy	-3404.96442012	Eh
Kinetic Energy	1699.44616051	Eh
Virial Ratio	2.00357299
Dispersion correction	-0.034858365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.14190	11.20122	-2.94067
y	15.61333	-15.38749	0.22584
z	9.25280	-10.32764	-1.07484
μ [Debye]			7.97891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51825962	Eh
Final Single Point Energy	-1705.55311798
CPCM Dielectric	-0.06420222	Eh
Nuclear Repulsion	3011.04817105	Eh
Dispersion correction	-0.034858365	Eh

Report data

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