mandipropamid_CONF190_water

Title:	mandipropamid_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398758
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_CONF190_water
Cl	-2.484343	-5.818021	-2.320967
O	-1.248883	-0.259198	1.234965
O	1.630402	2.596434	2.914481
O	-0.598016	0.503769	-2.147005
O	3.515592	2.189024	1.205299
N	-2.016395	1.430465	-0.637120
C	-1.574960	3.854539	-0.612347
C	-2.237405	2.677897	-1.339139
C	-0.182446	3.512048	-0.162033
C	-0.712721	-0.547068	-0.031231
C	-1.110396	0.533972	-1.032286
C	-1.152455	-1.888486	-0.569321
C	0.063699	3.262753	1.189010
C	0.848511	3.333542	-1.069960
C	1.309431	2.841066	1.626808
C	2.334232	2.631806	0.690995
C	2.098049	2.889649	-0.647914
C	-0.277901	-2.652547	-1.330973
C	-2.446734	-2.351464	-0.355203
C	-0.679426	-3.862449	-1.876894
C	-2.860577	-3.562537	-0.886965
C	-1.971884	-4.305600	-1.648882
C	-0.743207	-1.056601	2.286274
C	4.414617	1.527947	0.336198
C	0.598647	2.653385	3.880102
C	0.679493	-0.830376	2.532492
C	3.848414	0.295273	-0.204690
C	1.848487	-0.636793	2.733254
C	3.377150	-0.728119	-0.622644
H	-2.180125	4.133495	0.252632
H	-1.575234	4.712568	-1.288037
H	-3.308241	2.858398	-1.435310
H	-1.840047	2.579965	-2.346227
H	0.386586	-0.516966	-0.001489
H	-2.299048	1.404412	0.331979
H	-0.744642	3.398700	1.896364
H	0.685325	3.518263	-2.124597
H	2.876009	2.746016	-1.386153
H	0.735778	-2.309206	-1.497496
H	-3.148854	-1.775579	0.234204
H	0.010942	-4.449237	-2.467430
H	-3.867173	-3.917181	-0.711644
H	-1.316043	-0.793223	3.176487
H	-0.913586	-2.122923	2.100814
H	4.754157	2.177964	-0.475995
H	5.292230	1.295827	0.940379
H	0.189049	3.661778	3.980351
H	-0.216461	1.961907	3.649846
H	1.046385	2.363634	4.827837
H	2.885793	-0.481759	2.928184
H	2.970743	-1.640079	-0.999536

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	1.732550
O2	C10	1.404846
O2	C23	1.413085
O3	C15	1.349433
O3	C25	1.414279
O4	C11	1.227210
O5	C16	1.362415
O5	C24	1.414428
N6	H35	1.009814
N6	C8	1.448366
N6	C11	1.334425
C7	H30	1.091893
C7	H31	1.092140
C7	C8	1.533475
C7	C9	1.503056
C8	H32	1.090192
C8	H33	1.087065
C9	C13	1.395727
C9	C14	1.385304
C10	C11	1.526075
C10	C12	1.510731
C10	H34	1.100121
C12	C19	1.391170
C12	C18	1.388794
C13	C15	1.386122
C13	H36	1.082703
C14	C17	1.391585
C14	H37	1.083056
C15	C16	1.403479
C16	C17	1.383815
C17	H38	1.082058
C18	C20	1.386764
C18	H39	1.083124
C19	H40	1.082597
C19	C21	1.385906
C20	C22	1.385215
C20	H41	1.081509
C21	C22	1.386519
C21	H42	1.081548
C23	H43	1.090866
C23	H44	1.095658
C23	C26	1.461464
C24	H46	1.090467
C24	H45	1.094288
C24	C27	1.460353
C25	H48	1.093417
C25	H49	1.087486
C25	H47	1.093013
C26	C28	1.201801
C27	C29	1.201710
C28	H50	1.066788
C29	H51	1.067186

Solvation input


CPCM Dielectric	-0.06195598Eh
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	-1705.51874630	Eh
Nuclear Repulsion	2953.25885739	Eh
Electronic Energy	-4658.77760369	Eh
One Electron Energy	-8206.60620198	Eh
Two Electron Energy	3547.82859829	Eh
Potential Energy	-3404.96284491	Eh
Kinetic Energy	1699.44409861	Eh
Virial Ratio	2.00357449
Dispersion correction	-0.033165034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.64753	-4.63729	-0.98977
y	25.32903	-24.40054	0.92849
z	11.94391	-10.01344	1.93047
μ [Debye]			5.99803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5187463	Eh
Final Single Point Energy	-1705.55191133
CPCM Dielectric	-0.06195598	Eh
Nuclear Repulsion	2953.25885739	Eh
Dispersion correction	-0.033165034	Eh

Report data

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