mandipropamid_CONF4_gas

Title:	mandipropamid_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398874
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_CONF4_gas
Cl	2.342739	-3.319977	0.786424
O	-3.477838	-0.430195	-0.949461
O	2.053148	0.526921	1.251907
O	-2.259553	1.210224	1.918308
O	3.237721	-0.016693	-1.175977
N	-2.645156	1.933537	-0.199002
C	-1.054106	3.675389	-0.948213
C	-2.202503	3.293394	-0.013195
C	0.099058	2.706067	-0.972573
C	-2.906613	-0.430463	0.335128
C	-2.584164	1.001508	0.765799
C	-1.624544	-1.226117	0.407393
C	0.568473	2.109570	0.195960
C	0.719301	2.392708	-2.171505
C	1.614445	1.196753	0.173153
C	2.253363	0.912747	-1.043820
C	1.798491	1.519703	-2.198383
C	-0.691155	-1.161542	-0.621540
C	-1.327382	-1.971208	1.539976
C	0.518170	-1.827990	-0.522183
C	-0.112473	-2.627035	1.661960
C	0.807127	-2.540224	0.629990
C	-3.987036	-1.673228	-1.367339
C	4.355079	-0.008705	-0.306230
C	1.370215	0.685105	2.473722
C	-5.111142	-2.131920	-0.553179
C	4.881797	1.324991	-0.048386
C	-6.027418	-2.511558	0.121855
C	5.315557	2.423531	0.160515
H	-0.706416	4.670983	-0.654328
H	-1.437859	3.789414	-1.966122
H	-1.911767	3.401469	1.029732
H	-3.035760	3.983307	-0.172676
H	-3.619020	-0.819728	1.074788
H	-2.932048	1.639122	-1.117713
H	0.077913	2.326656	1.135108
H	0.373261	2.839607	-3.095504
H	2.291948	1.284121	-3.132527
H	-0.888862	-0.570502	-1.506968
H	-2.045278	-2.029926	2.348208
H	1.244532	-1.767181	-1.319258
H	0.117728	-3.194505	2.553023
H	-4.313527	-1.541375	-2.400540
H	-3.207256	-2.444701	-1.368773
H	4.130895	-0.507225	0.638543
H	5.116166	-0.604115	-0.814687
H	1.834841	-0.005824	3.173314
H	1.469539	1.701080	2.867980
H	0.308810	0.441365	2.386519
H	-6.843391	-2.845438	0.716607
H	5.690562	3.400457	0.347418

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	1.729332
O2	C10	1.405869
O2	C23	1.406782
O3	C25	1.408635
O3	C15	1.343445
O4	C11	1.215406
O5	C24	1.415985
O5	C16	1.360252
N6	H35	1.006488
N6	C11	1.342847
N6	C8	1.442109
C7	H31	1.093804
C7	H30	1.094744
C7	C8	1.529377
C7	C9	1.506641
C8	H33	1.093495
C8	H32	1.088074
C9	C14	1.385761
C9	C13	1.393423
C10	C11	1.529703
C10	C12	1.510625
C10	H34	1.098248
C12	C19	1.387880
C12	C18	1.390715
C13	H36	1.081561
C13	C15	1.388457
C14	C17	1.388348
C14	H37	1.083160
C15	C16	1.403531
C16	C17	1.381420
C17	H38	1.082416
C18	H39	1.082774
C18	C20	1.384374
C19	H40	1.082618
C19	C21	1.385999
C20	H41	1.080106
C20	C22	1.385018
C21	H42	1.081207
C21	C22	1.384977
C23	H44	1.096918
C23	C26	1.461803
C23	H43	1.091552
C24	H45	1.091502
C24	H46	1.091923
C24	C27	1.456935
C25	H48	1.094308
C25	H47	1.087515
C25	H49	1.092517
C26	C28	1.199732
C27	C29	1.199407
C28	H50	1.063493
C29	H51	1.062989

Total SCF energy

	Value	Units
Total Energy	-1705.49435559	Eh
Nuclear Repulsion	3037.59419483	Eh
Electronic Energy	-4743.08855042	Eh
One Electron Energy	-8373.63597179	Eh
Two Electron Energy	3630.54742137	Eh
Potential Energy	-3405.01441131	Eh
Kinetic Energy	1699.52005572	Eh
Virial Ratio	2.00351529
Dispersion correction	-0.035612778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.49393	9.59073	-0.90320
y	16.58932	-16.23667	0.35265
z	-1.06406	0.61614	-0.44792
μ [Debye]			2.71481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49435559	Eh
Final Single Point Energy	-1705.52996837
Nuclear Repulsion	3037.59419483	Eh
Dispersion correction	-0.035612778	Eh

Report data

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