mandipropamid_CONF161_water

Title:	mandipropamid_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398765
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_CONF161_water
Cl	2.712711	-3.442466	1.616894
O	-3.030012	-0.322989	0.124595
O	0.517987	-0.203644	-2.756757
O	-1.147426	1.593479	2.396782
O	2.600823	-0.155645	-1.259387
N	-2.589532	2.171037	0.748947
C	-1.373090	3.821477	-0.625540
C	-2.188358	3.557627	0.643216
C	-0.261009	2.826232	-0.804341
C	-2.339498	-0.181357	1.337772
C	-1.955259	1.291036	1.525969
C	-1.099600	-1.045755	1.402115
C	-0.397254	1.795614	-1.736765
C	0.873531	2.856466	-0.012203
C	0.579170	0.824271	-1.881433
C	1.720070	0.860285	-1.061997
C	1.857973	1.878146	-0.134782
C	-0.520305	-1.345265	2.631230
C	-0.503654	-1.528277	0.244458
C	0.652915	-2.078525	2.705717
C	0.662144	-2.279050	0.302455
C	1.238403	-2.533238	1.534404
C	-3.810012	-1.500725	0.040582
C	3.697991	-0.286104	-0.379708
C	-0.655360	-0.342559	-3.536555
C	-4.218525	-1.670903	-1.345436
C	4.753155	0.684837	-0.660228
C	-4.537847	-1.809305	-2.494717
C	5.630946	1.472006	-0.890219
H	-0.982353	4.839673	-0.565931
H	-2.036901	3.789556	-1.492094
H	-1.613056	3.820887	1.527471
H	-3.077627	4.188458	0.643519
H	-2.992000	-0.430374	2.188617
H	-3.165919	1.803460	0.006638
H	-1.288677	1.765920	-2.350381
H	1.003994	3.641027	0.722911
H	2.724905	1.935084	0.509589
H	-0.985827	-1.010439	3.548881
H	-0.945613	-1.335860	-0.723166
H	1.098933	-2.295743	3.666576
H	1.111124	-2.654201	-0.606587
H	-3.243262	-2.383164	0.357577
H	-4.689571	-1.431259	0.690556
H	3.386649	-0.214380	0.667598
H	4.084135	-1.294672	-0.531109
H	-0.519157	-1.237058	-4.139847
H	-1.547315	-0.470333	-2.916623
H	-0.806084	0.509957	-4.203398
H	-4.825840	-1.933835	-3.514647
H	6.410451	2.171153	-1.095673

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	1.734095
O2	C10	1.403092
O2	C23	1.415104
O3	C25	1.415671
O3	C15	1.351497
O4	C11	1.225717
O5	C16	1.358971
O5	C24	1.412315
N6	C8	1.447326
N6	C11	1.334341
N6	H35	1.009137
C7	C8	1.531019
C7	H31	1.092053
C7	H30	1.092223
C7	C9	1.503066
C8	H33	1.090297
C8	H32	1.087283
C9	C14	1.384044
C9	C13	1.396478
C10	C11	1.533297
C10	H34	1.100775
C10	C12	1.512835
C12	C18	1.391407
C12	C19	1.388578
C13	C15	1.384861
C13	H36	1.082609
C14	C17	1.393292
C14	H37	1.083028
C15	C16	1.405142
C16	C17	1.383758
C17	H38	1.081678
C18	C20	1.385519
C18	H39	1.082083
C19	C21	1.387843
C19	H40	1.081040
C20	H41	1.081372
C20	C22	1.386194
C21	H42	1.081054
C21	C22	1.383613
C23	C26	1.454953
C23	H44	1.095863
C23	H43	1.095623
C24	H45	1.094956
C24	H46	1.090522
C24	C27	1.461092
C25	H47	1.087493
C25	H48	1.093721
C25	H49	1.092786
C26	C28	1.200820
C27	C29	1.201269
C28	H50	1.067101
C29	H51	1.067074

Solvation input


CPCM Dielectric	-0.05890295Eh
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	-1705.51801268	Eh
Nuclear Repulsion	3024.43888414	Eh
Electronic Energy	-4729.95689683	Eh
One Electron Energy	-8349.03678494	Eh
Two Electron Energy	3619.07988812	Eh
Potential Energy	-3404.95680594	Eh
Kinetic Energy	1699.43879326	Eh
Virial Ratio	2.00357719
Dispersion correction	-0.034070151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.94252	13.19082	-2.75170
y	15.78255	-15.47143	0.31112
z	-9.22581	8.36455	-0.86126
μ [Debye]			7.37139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51801268	Eh
Final Single Point Energy	-1705.55208284
CPCM Dielectric	-0.05890295	Eh
Nuclear Repulsion	3024.43888414	Eh
Dispersion correction	-0.034070151	Eh

Report data

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