mandipropamid_CONF11_gas

Title:	mandipropamid_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398903
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_CONF11_gas
Cl	2.485134	-3.064654	0.725212
O	-3.469809	-0.576368	-1.051617
O	1.795229	0.905047	1.951957
O	-2.552289	1.314954	1.760920
O	3.344684	0.182070	0.048993
N	-2.724891	1.865980	-0.436627
C	-1.050901	3.555022	-1.104767
C	-2.328345	3.247339	-0.323201
C	0.108739	2.634656	-0.823449
C	-2.916465	-0.463294	0.236033
C	-2.730007	1.010096	0.598245
C	-1.565756	-1.133759	0.346608
C	0.400375	2.213977	0.476963
C	0.931274	2.212907	-1.849758
C	1.477075	1.386769	0.741298
C	2.322289	0.988137	-0.312449
C	2.040175	1.405919	-1.598000
C	-0.684141	-1.138133	-0.727344
C	-1.165364	-1.706149	1.546839
C	0.561384	-1.732627	-0.616639
C	0.085950	-2.285976	1.676899
C	0.940556	-2.302082	0.587165
C	-3.917178	-1.867155	-1.386985
C	4.167859	-0.357895	-0.945911
C	0.924753	1.171479	3.023674
C	-5.048698	-2.304403	-0.571631
C	5.090848	0.611209	-1.534322
C	-5.970807	-2.667048	0.104696
C	5.863346	1.389340	-2.020381
H	-0.771995	4.591170	-0.886548
H	-1.267975	3.531470	-2.176849
H	-2.204651	3.466746	0.735300
H	-3.132396	3.896522	-0.679913
H	-3.596474	-0.882189	0.988908
H	-2.891913	1.490108	-1.355034
H	-0.242285	2.520654	1.290431
H	0.732140	2.524555	-2.867986
H	2.677769	1.128969	-2.426595
H	-0.959086	-0.675339	-1.665968
H	-1.837022	-1.697185	2.395939
H	1.232917	-1.745417	-1.463573
H	0.391293	-2.727813	2.615112
H	-4.216455	-1.827289	-2.436004
H	-3.109443	-2.605351	-1.308174
H	4.737375	-1.150591	-0.459092
H	3.580062	-0.834068	-1.741536
H	1.322192	0.632778	3.881118
H	0.889764	2.237726	3.270899
H	-0.093554	0.826868	2.824704
H	-6.792072	-2.981478	0.702778
H	6.548194	2.083749	-2.443885

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	1.728090
O2	C10	1.406065
O2	C23	1.406678
O3	C25	1.406162
O3	C15	1.341258
O4	C11	1.215045
O5	C24	1.399648
O5	C16	1.351176
N6	C8	1.441620
N6	H35	1.006304
N6	C11	1.342953
C7	C8	1.528848
C7	H31	1.094091
C7	H30	1.094994
C7	C9	1.506977
C8	H32	1.088055
C8	H33	1.093243
C9	C13	1.397531
C9	C14	1.381212
C10	C11	1.528673
C10	H34	1.097591
C10	C12	1.512007
C12	C19	1.388704
C12	C18	1.389474
C13	C15	1.383267
C13	H36	1.081107
C14	H37	1.083313
C14	C17	1.394372
C15	C16	1.408431
C16	C17	1.380859
C17	H38	1.081572
C18	H39	1.082030
C18	C20	1.384562
C19	H40	1.082671
C19	C21	1.385244
C20	H41	1.080934
C20	C22	1.384628
C21	C22	1.384966
C21	H42	1.081063
C23	H44	1.097078
C23	H43	1.091603
C23	C26	1.461617
C24	C27	1.461950
C24	H45	1.090737
C24	H46	1.097846
C25	H49	1.093295
C25	H48	1.095092
C25	H47	1.087827
C26	C28	1.199673
C27	C29	1.199372
C28	H50	1.063506
C29	H51	1.063286

Total SCF energy

	Value	Units
Total Energy	-1705.49401838	Eh
Nuclear Repulsion	3032.26939730	Eh
Electronic Energy	-4737.76341569	Eh
One Electron Energy	-8362.84445424	Eh
Two Electron Energy	3625.08103855	Eh
Potential Energy	-3405.02179167	Eh
Kinetic Energy	1699.52777329	Eh
Virial Ratio	2.00351053
Dispersion correction	-0.035159528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.67731	10.86350	-0.81381
y	14.98777	-15.00875	-0.02098
z	-4.22358	3.10726	-1.11631
μ [Debye]			3.51181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49401838	Eh
Final Single Point Energy	-1705.52917791
Nuclear Repulsion	3032.2693973	Eh
Dispersion correction	-0.035159528	Eh

Report data

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