mandipropamid_CONF176_gas

Title:	mandipropamid_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398898
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_CONF176_gas
Cl	2.403006	-2.493398	2.616579
O	-2.541363	-1.109697	-1.576141
O	2.558324	0.885554	1.804348
O	-3.337325	1.081506	1.096427
O	3.579156	0.680380	-0.538631
N	-2.451651	1.519222	-0.942890
C	-1.307892	3.448149	0.148567
C	-2.408357	2.955334	-0.796467
C	0.011764	2.761853	-0.078824
C	-2.623990	-0.795143	-0.208774
C	-2.848047	0.703153	0.053365
C	-1.346530	-1.218481	0.471924
C	0.666198	2.153105	0.991737
C	0.585455	2.676793	-1.334712
C	1.864939	1.480201	0.822895
C	2.419716	1.377978	-0.464870
C	1.774948	1.979167	-1.529636
C	-1.370029	-1.499181	1.832660
C	-0.140922	-1.308844	-0.213064
C	-0.220057	-1.888220	2.498208
C	1.018277	-1.693824	0.442161
C	0.968196	-1.991132	1.792761
C	-3.774386	-1.113049	-2.253549
C	4.127072	0.414891	-1.799825
C	2.087489	1.005880	3.121958
C	-4.685317	-2.158959	-1.792820
C	3.338984	-0.538369	-2.580447
C	-5.441968	-3.007151	-1.409471
C	2.706201	-1.337342	-3.213504
H	-1.629096	3.284583	1.177456
H	-1.210188	4.530789	0.023128
H	-3.377162	3.309326	-0.442754
H	-2.268111	3.371999	-1.794594
H	-3.463771	-1.319895	0.264641
H	-1.897845	1.110668	-1.677281
H	0.206252	2.203097	1.969866
H	0.115865	3.150144	-2.189145
H	2.175344	1.912157	-2.532140
H	-2.298851	-1.417589	2.382586
H	-0.082765	-1.082980	-1.268986
H	-0.250772	-2.122091	3.553563
H	1.952736	-1.754612	-0.097955
H	-4.281546	-0.142200	-2.180588
H	-3.543431	-1.273640	-3.308574
H	4.283471	1.332306	-2.381072
H	5.114285	-0.008534	-1.608733
H	2.796240	0.473785	3.751055
H	2.040031	2.051120	3.444586
H	1.100149	0.552237	3.250743
H	-6.108225	-3.762642	-1.068500
H	2.144455	-2.046919	-3.772149

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	1.729054
O2	C10	1.405512
O2	C23	1.406854
O3	C15	1.340760
O3	C25	1.404372
O4	C11	1.212651
O5	C24	1.400467
O5	C16	1.355133
N6	C8	1.444206
N6	H35	1.006453
N6	C11	1.347450
C7	H30	1.090201
C7	H31	1.094253
C7	C8	1.531985
C7	C9	1.504726
C8	H33	1.090659
C8	H32	1.090416
C9	C13	1.394618
C9	C14	1.383333
C10	C11	1.537468
C10	H34	1.097597
C10	C12	1.508134
C12	C18	1.389585
C12	C19	1.389556
C13	C15	1.385023
C13	H36	1.082029
C14	H37	1.083804
C14	C17	1.392685
C15	C16	1.405904
C16	C17	1.382346
C17	H38	1.081583
C18	H39	1.082491
C18	C20	1.384464
C19	H40	1.081373
C19	C21	1.386099
C20	H41	1.081394
C20	C22	1.385710
C21	H42	1.081034
C21	C22	1.383843
C23	H44	1.091883
C23	C26	1.461504
C23	H43	1.097762
C24	H46	1.091052
C24	C27	1.462586
C24	H45	1.097251
C25	H48	1.094928
C25	H49	1.094174
C25	H47	1.086838
C26	C28	1.199544
C27	C29	1.199806
C28	H50	1.063450
C29	H51	1.063552

Total SCF energy

	Value	Units
Total Energy	-1705.49213174	Eh
Nuclear Repulsion	3023.77425684	Eh
Electronic Energy	-4729.26638858	Eh
One Electron Energy	-8345.78320828	Eh
Two Electron Energy	3616.51681969	Eh
Potential Energy	-3405.01562401	Eh
Kinetic Energy	1699.52349226	Eh
Virial Ratio	2.00351195
Dispersion correction	-0.034485153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.78045	10.59593	-0.18452
y	15.01973	-14.54912	0.47061
z	-8.74427	7.47969	-1.26458
μ [Debye]			3.46161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49213174	Eh
Final Single Point Energy	-1705.5266169
Nuclear Repulsion	3023.77425684	Eh
Dispersion correction	-0.034485153	Eh

Report data

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