mandipropamid_CONF1_gas

Title:	mandipropamid_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398907
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_CONF1_gas
Cl	2.683734	-2.814584	0.853817
O	-3.295350	-0.573685	-1.187104
O	1.736312	0.974993	2.065390
O	-2.632149	1.187378	1.777204
O	3.400725	0.508357	0.176696
N	-2.731124	1.857475	-0.390960
C	-1.153919	3.694668	-0.889024
C	-2.432931	3.251476	-0.177200
C	0.055652	2.834473	-0.628224
C	-2.826318	-0.515144	0.137575
C	-2.737511	0.941504	0.591889
C	-1.452707	-1.125520	0.296915
C	0.320352	2.320395	0.644062
C	0.943206	2.553014	-1.648909
C	1.434244	1.536126	0.886099
C	2.340628	1.278280	-0.160144
C	2.086267	1.789231	-1.417401
C	-0.488547	-0.974315	-0.693022
C	-1.115985	-1.797014	1.464410
C	0.782136	-1.500254	-0.532596
C	0.157563	-2.311629	1.646767
C	1.100284	-2.160945	0.642722
C	-3.603241	-1.865757	-1.647902
C	4.470634	0.398413	-0.718353
C	0.809815	1.095226	3.117084
C	-4.737434	-2.465387	-0.947405
C	4.220427	-0.494412	-1.850518
C	-5.664310	-2.959806	-0.367908
C	4.058983	-1.223273	-2.789978
H	-0.953547	4.729457	-0.592383
H	-1.333433	3.730734	-1.967660
H	-2.359834	3.409871	0.896767
H	-3.266217	3.869219	-0.522887
H	-3.529198	-1.010780	0.819843
H	-2.838960	1.528920	-1.336054
H	-0.369762	2.520839	1.451899
H	0.760610	2.931626	-2.647286
H	2.749412	1.582330	-2.246564
H	-0.714291	-0.431705	-1.601999
H	-1.853942	-1.916383	2.247761
H	1.525180	-1.382137	-1.308669
H	0.413550	-2.829143	2.560895
H	-3.840999	-1.766191	-2.708722
H	-2.738964	-2.536925	-1.571034
H	4.780274	1.381515	-1.095439
H	5.303459	-0.000411	-0.136791
H	-0.176040	0.709332	2.845854
H	1.206878	0.507751	3.941876
H	0.699276	2.132259	3.450977
H	-6.491445	-3.394101	0.140221
H	3.916787	-1.879023	-3.614934

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	1.726012
O2	C10	1.406482
O2	C23	1.405910
O3	C25	1.406738
O3	C15	1.340464
O4	C11	1.215124
O5	C16	1.352793
O5	C24	1.399252
N6	C8	1.441475
N6	C11	1.343516
N6	H35	1.006370
C7	H30	1.094958
C7	H31	1.094067
C7	C8	1.529374
C7	C9	1.506988
C8	H32	1.088043
C8	H33	1.093376
C9	C14	1.381582
C9	C13	1.397517
C10	C11	1.528434
C10	H34	1.097809
C10	C12	1.511541
C12	C19	1.388283
C12	C18	1.390123
C13	C15	1.383624
C13	H36	1.081220
C14	C17	1.394112
C14	H37	1.083257
C15	C16	1.408063
C16	C17	1.380748
C17	H38	1.081703
C18	H39	1.082416
C18	C20	1.384552
C19	H40	1.082806
C19	C21	1.385643
C20	H41	1.080905
C20	C22	1.385317
C21	C22	1.385473
C21	H42	1.081194
C23	H43	1.091687
C23	C26	1.461727
C23	H44	1.096973
C24	H46	1.091271
C24	C27	1.463399
C24	H45	1.097525
C25	H47	1.092882
C25	H49	1.095053
C25	H48	1.087689
C26	C28	1.199736
C27	C29	1.199953
C28	H50	1.063466
C29	H51	1.063381

Total SCF energy

	Value	Units
Total Energy	-1705.49442956	Eh
Nuclear Repulsion	3053.76273727	Eh
Electronic Energy	-4759.25716682	Eh
One Electron Energy	-8406.20687222	Eh
Two Electron Energy	3646.94970540	Eh
Potential Energy	-3405.02403716	Eh
Kinetic Energy	1699.52960761	Eh
Virial Ratio	2.00350969
Dispersion correction	-0.035796548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.88676	11.43279	-0.45396
y	15.00018	-14.79206	0.20812
z	-4.22291	3.04743	-1.17548
μ [Debye]			3.24630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49442956	Eh
Final Single Point Energy	-1705.5302261
Nuclear Repulsion	3053.76273727	Eh
Dispersion correction	-0.035796548	Eh

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