mandipropamid_CONF233_gas

Title:	mandipropamid_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398887
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_CONF233_gas
Cl	2.496576	-2.933985	2.559679
O	-2.326531	-1.009250	-1.538758
O	2.907558	0.847008	1.152200
O	-3.242158	0.842538	1.340833
O	3.723584	1.475420	-1.360564
N	-2.355367	1.521824	-0.631510
C	-1.247628	3.416599	0.533153
C	-2.402306	2.936640	-0.349338
C	0.085930	2.927768	0.038629
C	-2.458111	-0.860016	-0.148600
C	-2.730381	0.593989	0.269409
C	-1.193976	-1.346323	0.518389
C	0.863127	2.100758	0.842807
C	0.545879	3.250780	-1.230740
C	2.088290	1.609373	0.406592
C	2.521835	1.913714	-0.890310
C	1.746189	2.730039	-1.692231
C	-0.008590	-1.499189	-0.188425
C	-1.215102	-1.655610	1.874174
C	1.128597	-1.984907	0.437388
C	-0.084218	-2.139004	2.510681
C	1.081234	-2.312431	1.780287
C	-3.542220	-1.020012	-2.246096
C	3.853524	0.087479	-1.584953
C	2.630849	0.713125	2.526025
C	-4.343907	-2.212953	-1.983891
C	2.869722	-0.440304	-2.526803
C	-5.004621	-3.190899	-1.770070
C	2.060120	-0.881155	-3.295577
H	-1.415332	3.070047	1.553714
H	-1.270220	4.509747	0.566286
H	-3.354015	3.171396	0.127068
H	-2.389205	3.458950	-1.307013
H	-3.299882	-1.453183	0.232526
H	-1.780239	1.217313	-1.399923
H	0.492488	1.844774	1.826848
H	-0.028312	3.909357	-1.871728
H	2.107655	2.969816	-2.683808
H	0.049792	-1.255809	-1.239230
H	-2.127403	-1.525146	2.441915
H	2.039254	-2.118169	-0.129203
H	-0.114081	-2.391811	3.561594
H	-4.143890	-0.126673	-2.034795
H	-3.281299	-0.984135	-3.305797
H	4.855585	-0.053874	-1.993850
H	3.803311	-0.480304	-0.651575
H	3.439399	0.121831	2.947822
H	2.600623	1.686314	3.025237
H	1.689296	0.190391	2.710666
H	-5.587934	-4.059605	-1.580497
H	1.349474	-1.269172	-3.984756

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	1.731177
O2	C10	1.404323
O2	C23	1.406536
O3	C15	1.344742
O3	C25	1.407795
O4	C11	1.213112
O5	C16	1.362880
O5	C24	1.411954
N6	H35	1.006955
N6	C8	1.443443
N6	C11	1.346539
C7	H30	1.090765
C7	H31	1.093883
C7	C8	1.530501
C7	C9	1.503957
C8	H32	1.089873
C8	H33	1.090927
C9	C14	1.388232
C9	C13	1.390929
C10	C11	1.537203
C10	H34	1.098036
C10	C12	1.509770
C12	C18	1.388558
C12	C19	1.390776
C13	C15	1.390240
C13	H36	1.082237
C14	C17	1.387404
C14	H37	1.083644
C15	C16	1.400907
C16	C17	1.382422
C17	H38	1.082301
C18	C20	1.385914
C18	H39	1.080201
C19	H40	1.082425
C19	C21	1.384814
C20	H41	1.080778
C20	C22	1.383074
C21	H42	1.081305
C21	C22	1.386301
C23	H44	1.091940
C23	C26	1.461014
C23	H43	1.097593
C24	H46	1.093661
C24	C27	1.460651
C24	H45	1.091469
C25	H49	1.092641
C25	H48	1.094177
C25	H47	1.086874
C26	C28	1.199434
C27	C29	1.200341
C28	H50	1.063411
C29	H51	1.063270

Total SCF energy

	Value	Units
Total Energy	-1705.49385743	Eh
Nuclear Repulsion	3003.66515971	Eh
Electronic Energy	-4709.15901714	Eh
One Electron Energy	-8305.02005333	Eh
Two Electron Energy	3595.86103619	Eh
Potential Energy	-3405.02070888	Eh
Kinetic Energy	1699.52685145	Eh
Virial Ratio	2.00351098
Dispersion correction	-0.034082288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.87102	10.27273	-0.59830
y	13.99188	-13.85092	0.14096
z	-6.34654	5.60559	-0.74095
μ [Debye]			2.44704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49385743	Eh
Final Single Point Energy	-1705.52793972
Nuclear Repulsion	3003.66515971	Eh
Dispersion correction	-0.034082288	Eh

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