mandipropamid_CONF268_gas

Title:	mandipropamid_CONF268_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398884
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_CONF268_gas
Cl	2.589149	-2.503540	2.182880
O	-2.731550	-1.192685	-1.558181
O	2.818643	0.983638	1.639833
O	-3.428550	0.909409	1.186755
O	3.843559	1.342937	-0.824625
N	-2.472537	1.413544	-0.804661
C	-1.338836	3.296171	0.362470
C	-2.435058	2.842549	-0.601027
C	0.023671	2.752411	0.024767
C	-2.711665	-0.924050	-0.180951
C	-2.919400	0.564774	0.140858
C	-1.375814	-1.341360	0.383646
C	0.759013	2.082489	0.999027
C	0.578014	2.914512	-1.237759
C	2.035296	1.598276	0.736922
C	2.575182	1.757904	-0.546686
C	1.838815	2.406669	-1.519358
C	-0.271384	-1.563886	-0.427604
C	-1.236850	-1.474891	1.761398
C	0.948423	-1.926141	0.122294
C	-0.022459	-1.831539	2.322084
C	1.066078	-2.055109	1.493539
C	-4.003802	-1.118254	-2.153870
C	4.029266	-0.048386	-0.973193
C	2.406745	0.960560	2.983243
C	-4.923005	-2.147893	-1.674615
C	3.349040	-0.587100	-2.149581
C	-5.685739	-2.986509	-1.282426
C	2.785408	-1.032597	-3.111478
H	-1.616199	2.996438	1.373760
H	-1.318343	4.390419	0.360410
H	-3.404497	3.173717	-0.227577
H	-2.300748	3.304847	-1.579690
H	-3.507429	-1.471177	0.340948
H	-1.916243	1.031282	-1.551436
H	0.315513	1.949926	1.977333
H	0.039101	3.449110	-2.010942
H	2.278486	2.533333	-2.500045
H	-0.343552	-1.469161	-1.501625
H	-2.087045	-1.297216	2.407625
H	1.793249	-2.110826	-0.525856
H	0.072637	-1.947631	3.393163
H	-4.463495	-0.132068	-2.008861
H	-3.846560	-1.241212	-3.227299
H	5.105273	-0.198392	-1.078508
H	3.714462	-0.600753	-0.081863
H	3.200200	0.469927	3.541083
H	2.264862	1.970618	3.379796
H	1.482262	0.393994	3.124205
H	-6.359107	-3.734081	-0.937687
H	2.294031	-1.421754	-3.970629

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	1.730903
O2	C23	1.406773
O2	C10	1.403326
O3	C15	1.344121
O3	C25	1.405327
O4	C11	1.213222
O5	C16	1.363168
O5	C24	1.411502
N6	C8	1.443928
N6	H35	1.006608
N6	C11	1.346886
C7	C9	1.505372
C7	H30	1.090632
C7	H31	1.094442
C7	C8	1.528333
C8	H33	1.090660
C8	H32	1.090389
C9	C14	1.388360
C9	C13	1.392374
C10	C11	1.537307
C10	C12	1.509111
C10	H34	1.097710
C12	C18	1.388312
C12	C19	1.391166
C13	C15	1.389985
C13	H36	1.082288
C14	H37	1.083529
C14	C17	1.388100
C15	C16	1.401645
C16	C17	1.381746
C17	H38	1.082174
C18	H39	1.080603
C18	C20	1.386198
C19	C21	1.384309
C19	H40	1.082594
C20	C22	1.382313
C20	H41	1.080712
C21	C22	1.386140
C21	H42	1.081541
C23	H43	1.097683
C23	H44	1.091830
C23	C26	1.461087
C24	H46	1.094842
C24	C27	1.461783
C24	H45	1.091505
C25	H47	1.086958
C25	H48	1.094350
C25	H49	1.093406
C26	C28	1.199522
C27	C29	1.200581
C28	H50	1.063548
C29	H51	1.063501

Total SCF energy

	Value	Units
Total Energy	-1705.49376124	Eh
Nuclear Repulsion	3011.03481291	Eh
Electronic Energy	-4716.52857416	Eh
One Electron Energy	-8319.87749401	Eh
Two Electron Energy	3603.34891985	Eh
Potential Energy	-3405.00821767	Eh
Kinetic Energy	1699.51445642	Eh
Virial Ratio	2.00351824
Dispersion correction	-0.034435279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.65242	11.00889	-0.64353
y	12.83863	-12.76995	0.06868
z	-4.97422	4.32115	-0.65307
μ [Debye]			2.33701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49376124	Eh
Final Single Point Energy	-1705.52819652
Nuclear Repulsion	3011.03481291	Eh
Dispersion correction	-0.034435279	Eh

Report data

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