mandipropamid_CONF150_gas

Title:	mandipropamid_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398899
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_CONF150_gas
Cl	2.249779	-3.047707	2.386194
O	-2.594548	-0.677530	-1.538515
O	2.399875	0.810213	1.649164
O	-2.731017	1.365680	1.332964
O	3.492261	0.731698	-0.675480
N	-2.450716	1.824511	-0.866424
C	-1.211479	3.773851	0.100456
C	-2.384199	3.261536	-0.746115
C	0.062984	3.016595	-0.143858
C	-2.569195	-0.494476	-0.141898
C	-2.592080	1.002631	0.182883
C	-1.359104	-1.137408	0.490838
C	0.638244	2.283940	0.893205
C	0.663036	2.983395	-1.389549
C	1.792205	1.541381	0.702563
C	2.380054	1.503110	-0.572896
C	1.808363	2.222766	-1.606456
C	-0.113527	-1.059448	-0.124914
C	-1.472696	-1.812431	1.697447
C	0.996741	-1.659082	0.445032
C	-0.367823	-2.407620	2.286901
C	0.860126	-2.327223	1.651079
C	-2.786360	-2.004944	-1.958424
C	3.984140	0.430384	-1.951897
C	1.785246	0.712828	2.909954
C	-4.112117	-2.522175	-1.623742
C	3.085001	-0.429720	-2.720681
C	-5.199247	-2.948949	-1.348069
C	2.353336	-1.156946	-3.333651
H	-1.476279	3.709754	1.154695
H	-1.078408	4.836372	-0.122606
H	-3.319166	3.648241	-0.333952
H	-2.305784	3.648987	-1.762072
H	-3.477429	-0.911198	0.315426
H	-2.310113	1.408733	-1.769785
H	0.145730	2.286171	1.856310
H	0.244490	3.545644	-2.215971
H	2.233881	2.200981	-2.600628
H	0.007054	-0.525391	-1.059473
H	-2.435369	-1.875930	2.188625
H	1.961954	-1.587608	-0.035356
H	-0.462191	-2.930415	3.228648
H	-2.657799	-2.007336	-3.042536
H	-2.023396	-2.673010	-1.540430
H	4.219925	1.333600	-2.528082
H	4.928068	-0.091839	-1.788252
H	0.765385	0.322368	2.842238
H	2.386069	0.016793	3.490455
H	1.759710	1.676695	3.428607
H	-6.163864	-3.325392	-1.105652
H	1.705375	-1.799866	-3.879305

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	1.729343
O2	C10	1.408790
O2	C23	1.405398
O3	C15	1.341612
O3	C25	1.406003
O4	C11	1.213999
O5	C16	1.357426
O5	C24	1.400705
N6	C8	1.443586
N6	H35	1.004341
N6	C11	1.340342
C7	H30	1.088874
C7	H31	1.093808
C7	C8	1.534412
C7	C9	1.502459
C8	H33	1.090154
C8	H32	1.092512
C9	C13	1.393990
C9	C14	1.383080
C10	H34	1.098950
C10	C11	1.532102
C10	C12	1.509317
C12	C18	1.391650
C12	C19	1.387251
C13	H36	1.081733
C13	C15	1.385411
C14	H37	1.083641
C14	C17	1.391898
C15	C16	1.404929
C16	C17	1.383106
C17	H38	1.081628
C18	H39	1.083124
C18	C20	1.384592
C19	H40	1.082602
C19	C21	1.386525
C20	C22	1.385505
C20	H41	1.080517
C21	H42	1.081253
C21	C22	1.385132
C23	H43	1.091711
C23	H44	1.096880
C23	C26	1.461907
C24	C27	1.462620
C24	H46	1.091099
C24	H45	1.096988
C25	H48	1.087398
C25	H47	1.094148
C25	H49	1.094848
C26	C28	1.199993
C27	C29	1.199968
C28	H50	1.063467
C29	H51	1.063456

Total SCF energy

	Value	Units
Total Energy	-1705.49387179	Eh
Nuclear Repulsion	3034.00093805	Eh
Electronic Energy	-4739.49480984	Eh
One Electron Energy	-8366.31967459	Eh
Two Electron Energy	3626.82486475	Eh
Potential Energy	-3405.02693097	Eh
Kinetic Energy	1699.53305918	Eh
Virial Ratio	2.00350732
Dispersion correction	-0.035020016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.01390	9.63432	-0.37958
y	14.48459	-14.47561	0.00898
z	-8.32466	6.98163	-1.34304
μ [Debye]			3.54752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49387179	Eh
Final Single Point Energy	-1705.52889181
Nuclear Repulsion	3034.00093805	Eh
Dispersion correction	-0.035020016	Eh

Report data

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