mandipropamid_CONF152_water

Title:	mandipropamid_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398767
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_CONF152_water
Cl	2.285711	-2.837877	2.515534
O	-2.494517	-0.672821	-1.654946
O	2.533191	0.847804	1.677893
O	-2.865412	1.224602	1.299115
O	3.443350	0.665008	-0.723877
N	-2.501440	1.816739	-0.849421
C	-1.242998	3.687139	0.254561
C	-2.423045	3.246266	-0.619634
C	0.026966	2.938152	-0.038938
C	-2.540493	-0.547624	-0.256083
C	-2.648909	0.927969	0.127250
C	-1.323925	-1.136885	0.424255
C	0.684246	2.256045	0.986159
C	0.548996	2.872280	-1.320292
C	1.835829	1.523614	0.740343
C	2.334207	1.439793	-0.569752
C	1.691517	2.123569	-1.586685
C	-0.098685	-1.206392	-0.229169
C	-1.417530	-1.594136	1.733672
C	1.012087	-1.742230	0.404576
C	-0.310785	-2.111888	2.387951
C	0.895915	-2.186116	1.710856
C	-2.663480	-1.988112	-2.143325
C	3.854638	0.330085	-2.034061
C	2.047132	0.859147	3.006629
C	-4.020188	-2.488537	-1.932795
C	2.882482	-0.507906	-2.732577
C	-5.138821	-2.889211	-1.754047
C	2.081520	-1.202803	-3.297628
H	-1.493787	3.573773	1.308884
H	-1.104543	4.758769	0.089132
H	-3.353303	3.606074	-0.177607
H	-2.349556	3.703555	-1.603952
H	-3.441512	-1.029394	0.148393
H	-2.244892	1.481766	-1.764459
H	0.273856	2.304778	1.986830
H	0.065405	3.393746	-2.137291
H	2.059417	2.087782	-2.603118
H	0.009180	-0.851789	-1.246550
H	-2.365578	-1.556700	2.255046
H	1.955693	-1.807504	-0.119708
H	-0.395096	-2.459321	3.408570
H	-2.445175	-1.952207	-3.211532
H	-1.946713	-2.684361	-1.694863
H	4.080154	1.220405	-2.629457
H	4.789787	-0.218273	-1.917685
H	2.034379	1.868569	3.426064
H	1.043358	0.433167	3.080006
H	2.730314	0.248035	3.591316
H	-6.127510	-3.262405	-1.604316
H	1.361105	-1.803820	-3.807106

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	1.733157
O2	C10	1.405207
O2	C23	1.413171
O3	C15	1.349827
O3	C25	1.414893
O4	C11	1.228060
O5	C24	1.413476
O5	C16	1.361706
N6	C8	1.449998
N6	H35	1.007630
N6	C11	1.328738
C7	H30	1.089653
C7	H31	1.093127
C7	C8	1.533329
C7	C9	1.503307
C8	H32	1.090976
C8	H33	1.087840
C9	C13	1.395747
C9	C14	1.385180
C10	H34	1.098881
C10	C11	1.528422
C10	C12	1.513316
C12	C18	1.390326
C12	C19	1.390113
C13	C15	1.386731
C13	H36	1.082653
C14	H37	1.083178
C14	C17	1.391721
C15	C16	1.404192
C16	C17	1.383746
C17	H38	1.081558
C18	H39	1.082794
C18	C20	1.386568
C19	H40	1.082602
C19	C21	1.386013
C20	H41	1.081447
C20	C22	1.384521
C21	H42	1.081426
C21	C22	1.385674
C23	H43	1.090877
C23	H44	1.095279
C23	C26	1.461302
C24	H46	1.090295
C24	C27	1.461246
C24	H45	1.094543
C25	H47	1.093170
C25	H48	1.092889
C25	H49	1.087223
C26	C28	1.201595
C27	C29	1.201543
C28	H50	1.067333
C29	H51	1.067608

Solvation input


CPCM Dielectric	-0.05512905Eh
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	-1705.51859443	Eh
Nuclear Repulsion	3040.18622308	Eh
Electronic Energy	-4745.70481751	Eh
One Electron Energy	-8380.44116343	Eh
Two Electron Energy	3634.73634592	Eh
Potential Energy	-3404.94884782	Eh
Kinetic Energy	1699.43025339	Eh
Virial Ratio	2.00358258
Dispersion correction	-0.035038540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59305	9.05709	-0.53596
y	14.20828	-13.94381	0.26448
z	-8.30330	6.02791	-2.27539
μ [Debye]			5.97978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51859443	Eh
Final Single Point Energy	-1705.55363297
CPCM Dielectric	-0.05512905	Eh
Nuclear Repulsion	3040.18622308	Eh
Dispersion correction	-0.035038540	Eh

Report data

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