mandipropamid_CONF23_gas

Title:	mandipropamid_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398888
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_CONF23_gas
Cl	2.486279	-3.185625	0.933165
O	-3.597250	-0.581418	-0.234336
O	2.133672	0.631668	1.151421
O	-2.083943	1.419707	2.225129
O	3.074526	-0.203272	-1.296841
N	-2.702868	1.849460	0.081236
C	-1.240048	3.462840	-1.089475
C	-2.259458	3.220706	0.024488
C	-0.076295	2.505851	-1.110630
C	-2.850586	-0.421584	0.941566
C	-2.521426	1.058746	1.150188
C	-1.541903	-1.177657	0.921423
C	0.522732	2.065917	0.068090
C	0.421895	2.044828	-2.318798
C	1.574720	1.160215	0.049993
C	2.089790	0.726730	-1.181194
C	1.508664	1.181539	-2.348958
C	-0.804263	-1.284279	-0.252242
C	-1.023921	-1.710914	2.093739
C	0.425865	-1.919543	-0.259269
C	0.214052	-2.333111	2.105134
C	0.932924	-2.427390	0.924954
C	-4.123236	-1.875858	-0.403418
C	4.269937	-0.083906	-0.547388
C	1.630611	1.003868	2.412842
C	-4.934943	-1.906619	-1.609566
C	4.781510	1.278221	-0.472594
C	-5.613233	-1.960607	-2.596347
C	5.204448	2.398906	-0.410699
H	-0.882784	4.493037	-0.991994
H	-1.746202	3.420088	-2.058148
H	-1.844831	3.471241	0.998851
H	-3.115015	3.884852	-0.125570
H	-3.436225	-0.735403	1.818485
H	-3.083699	1.430877	-0.751762
H	0.130688	2.401203	1.018589
H	-0.026825	2.367796	-3.250195
H	1.908007	0.832649	-3.292592
H	-1.175734	-0.857736	-1.175294
H	-1.583416	-1.627361	3.017010
H	0.997982	-1.994411	-1.172447
H	0.616655	-2.737749	3.023464
H	-3.326372	-2.625915	-0.480771
H	-4.742590	-2.158105	0.459488
H	4.152438	-0.488257	0.459577
H	4.996036	-0.713024	-1.066449
H	2.187275	0.424507	3.145894
H	1.787696	2.067649	2.615901
H	0.566970	0.776794	2.516569
H	-6.212744	-2.004711	-3.473457
H	5.573990	3.394065	-0.354084

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	1.728554
O2	C10	1.402070
O2	C23	1.407418
O3	C15	1.343478
O3	C25	1.408114
O4	C11	1.215394
O5	C16	1.359405
O5	C24	1.415957
N6	C8	1.442272
N6	C11	1.341942
N6	H35	1.007040
C7	C8	1.529294
C7	H30	1.094736
C7	C9	1.506850
C7	H31	1.093776
C8	H32	1.088148
C8	H33	1.093428
C9	C14	1.385787
C9	C13	1.393469
C10	C11	1.530767
C10	H34	1.100201
C10	C12	1.511524
C12	C18	1.390313
C12	C19	1.388162
C13	C15	1.388273
C13	H36	1.081464
C14	H37	1.083124
C14	C17	1.388252
C15	C16	1.403221
C16	C17	1.381387
C17	H38	1.082425
C18	H39	1.082569
C18	C20	1.384494
C19	H40	1.082795
C19	C21	1.385582
C20	C22	1.384703
C20	H41	1.080193
C21	C22	1.385096
C21	H42	1.081273
C23	H43	1.097069
C23	C26	1.454169
C23	H44	1.099031
C24	H45	1.091460
C24	H46	1.091986
C24	C27	1.456946
C25	H49	1.092545
C25	H48	1.094321
C25	H47	1.087612
C26	C28	1.198636
C27	C29	1.199434
C28	H50	1.063335
C29	H51	1.063065

Total SCF energy

	Value	Units
Total Energy	-1705.49287114	Eh
Nuclear Repulsion	3040.53459092	Eh
Electronic Energy	-4746.02746206	Eh
One Electron Energy	-8379.38242760	Eh
Two Electron Energy	3633.35496554	Eh
Potential Energy	-3405.01683078	Eh
Kinetic Energy	1699.52395964	Eh
Virial Ratio	2.00351211
Dispersion correction	-0.035610722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79737	9.93306	-0.86431
y	16.21636	-15.92257	0.29380
z	-1.22988	0.94895	-0.28094
μ [Debye]			2.42774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49287114	Eh
Final Single Point Energy	-1705.52848186
Nuclear Repulsion	3040.53459092	Eh
Dispersion correction	-0.035610722	Eh

Report data

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