mandipropamid_CONF101_gas

Title:	mandipropamid_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398905
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_CONF101_gas
Cl	2.115116	-3.185433	2.186207
O	-2.919330	-0.736714	-1.413734
O	2.135248	0.738449	1.834253
O	-2.766910	1.569606	1.233655
O	3.566219	0.702858	-0.297825
N	-2.385026	1.780378	-0.988855
C	-1.156770	3.805838	-0.152206
C	-2.267540	3.220065	-1.031899
C	0.128110	3.031586	-0.226893
C	-2.738631	-0.433943	-0.047369
C	-2.637354	1.083149	0.128726
C	-1.516535	-1.111436	0.521685
C	0.532547	2.265702	0.865846
C	0.906842	3.019464	-1.369414
C	1.689624	1.506373	0.828301
C	2.463531	1.491440	-0.345335
C	2.065189	2.248723	-1.432020
C	-0.280068	-0.983789	-0.106429
C	-1.614862	-1.901290	1.657821
C	0.836389	-1.635710	0.388051
C	-0.502325	-2.548810	2.174491
C	0.716474	-2.409300	1.532692
C	-3.119201	-2.097928	-1.701491
C	4.316358	0.518010	-1.465397
C	1.324499	0.605220	2.975458
C	-4.310770	-2.651854	-1.060436
C	3.617396	-0.270314	-2.479616
C	-5.281584	-3.109239	-0.523734
C	3.052296	-0.931949	-3.305538
H	-1.500060	3.849126	0.879887
H	-1.000056	4.839966	-0.471628
H	-3.218654	3.686110	-0.760083
H	-2.077439	3.475694	-2.074562
H	-3.618654	-0.742995	0.531535
H	-2.332445	1.270159	-1.852599
H	-0.095508	2.258744	1.746379
H	0.623216	3.610047	-2.232486
H	2.636519	2.247618	-2.350331
H	-0.172123	-0.362622	-0.987268
H	-2.572405	-2.015678	2.150273
H	1.795908	-1.523148	-0.096771
H	-0.584467	-3.156580	3.064937
H	-3.220956	-2.169811	-2.785944
H	-2.249695	-2.702100	-1.415515
H	4.644717	1.471574	-1.897653
H	5.217065	-0.014277	-1.155357
H	1.236561	1.545991	3.528528
H	0.319911	0.249066	2.729081
H	1.809732	-0.132159	3.610811
H	-6.144302	-3.514495	-0.052069
H	2.557479	-1.522170	-4.038865

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	1.727907
O2	C10	1.411126
O2	C23	1.405580
O3	C15	1.341726
O3	C25	1.406205
O4	C11	1.214205
O5	C16	1.356481
O5	C24	1.400036
N6	H35	1.004561
N6	C8	1.445114
N6	C11	1.341188
C7	H31	1.093623
C7	H30	1.088548
C7	C8	1.533232
C7	C9	1.501986
C8	H33	1.090243
C8	H32	1.093481
C9	C13	1.394355
C9	C14	1.382724
C10	H34	1.097763
C10	C11	1.530632
C10	C12	1.508754
C12	C19	1.387207
C12	C18	1.392721
C13	H36	1.081591
C13	C15	1.384492
C14	H37	1.083571
C14	C17	1.392742
C15	C16	1.405908
C16	C17	1.383126
C17	H38	1.081533
C18	H39	1.083226
C18	C20	1.384192
C19	H40	1.082812
C19	C21	1.387072
C20	C22	1.386731
C20	H41	1.080925
C21	H42	1.081215
C21	C22	1.384500
C23	H44	1.096744
C23	C26	1.462061
C23	H43	1.091586
C24	C27	1.462410
C24	H46	1.091205
C24	H45	1.097246
C25	H49	1.087590
C25	H48	1.093958
C25	H47	1.094838
C26	C28	1.199887
C27	C29	1.199686
C28	H50	1.063477
C29	H51	1.063472

Total SCF energy

	Value	Units
Total Energy	-1705.49414582	Eh
Nuclear Repulsion	3021.26818443	Eh
Electronic Energy	-4726.76233025	Eh
One Electron Energy	-8340.86403595	Eh
Two Electron Energy	3614.10170569	Eh
Potential Energy	-3405.02804741	Eh
Kinetic Energy	1699.53390159	Eh
Virial Ratio	2.00350699
Dispersion correction	-0.034752205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.76360	9.42212	-0.34149
y	14.70017	-14.82980	-0.12963
z	-8.07567	6.76942	-1.30625
μ [Debye]			3.44759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49414582	Eh
Final Single Point Energy	-1705.52889803
Nuclear Repulsion	3021.26818443	Eh
Dispersion correction	-0.034752205	Eh

Report data

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