mandipropamid_CONF209_gas

Title:	mandipropamid_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398892
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_CONF209_gas
Cl	2.329343	-3.230331	2.276488
O	-2.523768	-0.712379	-1.558925
O	2.691382	0.804484	1.291410
O	-2.726697	1.127517	1.440214
O	3.815216	1.505843	-1.088794
N	-2.398498	1.742630	-0.714346
C	-1.213482	3.655168	0.372705
C	-2.380528	3.168614	-0.490773
C	0.108672	3.066971	-0.032000
C	-2.512833	-0.621726	-0.154972
C	-2.558297	0.848733	0.270418
C	-1.297054	-1.281201	0.450723
C	0.757898	2.179800	0.821159
C	0.699081	3.381144	-1.247633
C	1.993782	1.633908	0.493383
C	2.575971	1.956728	-0.739593
C	1.916655	2.816743	-1.598539
C	-1.383704	-1.911637	1.684363
C	-0.072707	-1.253354	-0.207946
C	-0.274214	-2.515406	2.255302
C	1.038485	-1.870469	0.340725
C	0.931075	-2.494297	1.572234
C	-2.745510	-2.004112	-2.068388
C	3.966098	0.124540	-1.329537
C	2.204703	0.560172	2.589866
C	-4.091497	-2.501937	-1.791357
C	3.051479	-0.387265	-2.347192
C	-5.195131	-2.915432	-1.567043
C	2.303280	-0.814418	-3.182983
H	-1.419205	3.418983	1.415698
H	-1.180183	4.745982	0.300941
H	-3.320540	3.485820	-0.033425
H	-2.334791	3.635427	-1.474982
H	-3.418402	-1.079845	0.266505
H	-2.235586	1.395517	-1.642741
H	0.277686	1.925611	1.756962
H	0.219397	4.077131	-1.925617
H	2.387032	3.060697	-2.542190
H	-2.328768	-1.931401	2.211683
H	0.033236	-0.749309	-1.159929
H	-0.348407	-3.002567	3.217685
H	1.977882	-1.863057	-0.192249
H	-2.595848	-1.939729	-3.147855
H	-2.009943	-2.720650	-1.682794
H	4.994443	-0.006366	-1.671599
H	3.856467	-0.462534	-0.413028
H	1.220011	0.085737	2.581210
H	2.910219	-0.120139	3.060549
H	2.149168	1.480727	3.178617
H	-6.176631	-3.275592	-1.372025
H	1.649113	-1.187820	-3.933307

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	1.729992
O2	C10	1.406919
O2	C23	1.406164
O3	C25	1.408024
O3	C15	1.345896
O4	C11	1.214291
O5	C16	1.364173
O5	C24	1.410220
N6	C8	1.443516
N6	H35	1.004463
N6	C11	1.339533
C7	H30	1.089009
C7	H31	1.093679
C7	C8	1.531119
C7	C9	1.502615
C8	H32	1.092433
C8	H33	1.090263
C9	C13	1.391563
C9	C14	1.387462
C10	H34	1.098895
C10	C11	1.531429
C10	C12	1.509931
C12	C19	1.390556
C12	C18	1.388101
C13	C15	1.390268
C13	H36	1.082101
C14	H37	1.083585
C14	C17	1.387145
C15	C16	1.401209
C16	C17	1.382791
C17	H38	1.082241
C18	H39	1.082406
C18	C20	1.386173
C19	H40	1.082385
C19	C21	1.384420
C20	H41	1.081208
C20	C22	1.385550
C21	H42	1.080085
C21	C22	1.384671
C23	H43	1.091693
C23	H44	1.096890
C23	C26	1.461594
C24	H46	1.093921
C24	H45	1.091621
C24	C27	1.460854
C25	H49	1.094136
C25	H47	1.093061
C25	H48	1.087253
C26	C28	1.199710
C27	C29	1.200337
C28	H50	1.063527
C29	H51	1.063179

Total SCF energy

	Value	Units
Total Energy	-1705.49505372	Eh
Nuclear Repulsion	3013.07994760	Eh
Electronic Energy	-4718.57500132	Eh
One Electron Energy	-8324.07069557	Eh
Two Electron Energy	3605.49569425	Eh
Potential Energy	-3405.02737792	Eh
Kinetic Energy	1699.53232419	Eh
Virial Ratio	2.00350845
Dispersion correction	-0.034622559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.21086	9.45248	-0.75837
y	12.97190	-13.30186	-0.32996
z	-5.96190	5.10496	-0.85693
μ [Debye]			3.02713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49505372	Eh
Final Single Point Energy	-1705.52967628
Nuclear Repulsion	3013.0799476	Eh
Dispersion correction	-0.034622559	Eh

Report data

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