mandipropamid_CONF203_water

Title:	mandipropamid_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398754
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_CONF203_water
Cl	-2.995143	-5.728806	-2.116804
O	-1.113785	-0.192689	1.191885
O	1.655629	2.615540	2.856150
O	-0.272528	0.398623	-2.169794
O	3.627660	2.244877	1.233111
N	-1.821077	1.368140	-0.821412
C	-1.407729	3.794173	-0.821945
C	-1.992573	2.593887	-1.573205
C	-0.030691	3.492956	-0.301462
C	-0.610213	-0.606742	-0.052652
C	-0.886059	0.460259	-1.108695
C	-1.204766	-1.912962	-0.528636
C	0.157580	3.251065	1.059738
C	1.045681	3.339372	-1.160037
C	1.390986	2.856335	1.555033
C	2.462264	2.670017	0.668425
C	2.283733	2.924837	-0.680034
C	-2.541848	-2.215224	-0.291529
C	-0.429029	-2.803379	-1.259895
C	-3.097134	-3.390321	-0.772879
C	-0.972409	-3.979446	-1.755409
C	-2.305647	-4.260907	-1.506307
C	-0.677007	-0.967503	2.289251
C	4.552993	1.566419	0.404535
C	0.575304	2.628354	3.768852
C	0.753435	-0.810846	2.546352
C	3.990373	0.337118	-0.148400
C	1.929901	-0.661335	2.741857
C	3.498753	-0.671547	-0.578513
H	-2.066020	4.057792	0.008427
H	-1.399136	4.648437	-1.502341
H	-3.053201	2.758385	-1.765427
H	-1.508960	2.476803	-2.540075
H	0.483902	-0.703529	-0.016210
H	-2.197297	1.362350	0.115766
H	-0.685329	3.369017	1.728873
H	0.926949	3.518491	-2.221584
H	3.098489	2.798754	-1.380800
H	-3.168193	-1.538615	0.275617
H	0.616333	-2.586833	-1.443387
H	-4.136745	-3.618136	-0.580642
H	-0.359508	-4.666106	-2.323082
H	-1.246142	-0.628030	3.155699
H	-0.907271	-2.029700	2.150978
H	4.931016	2.206977	-0.397844
H	5.403316	1.328258	1.044055
H	0.981600	2.329559	4.732267
H	0.135846	3.624153	3.867359
H	-0.209232	1.922621	3.483310
H	2.971995	-0.556930	2.944994
H	3.074413	-1.571514	-0.964860

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	1.732870
O2	C10	1.404954
O2	C23	1.412559
O3	C15	1.349416
O3	C25	1.414317
O4	C11	1.227253
O5	C16	1.362997
O5	C24	1.415304
N6	H35	1.009890
N6	C8	1.448123
N6	C11	1.334555
C7	H31	1.092144
C7	C8	1.532032
C7	H30	1.091952
C7	C9	1.502620
C8	H32	1.090386
C8	H33	1.087395
C9	C13	1.395286
C9	C14	1.385394
C10	C11	1.526371
C10	C12	1.512040
C10	H34	1.098992
C12	C18	1.391176
C12	C19	1.389010
C13	C15	1.386513
C13	H36	1.082659
C14	C17	1.391048
C14	H37	1.083080
C15	C16	1.403006
C16	C17	1.383889
C17	H38	1.082034
C18	H39	1.082480
C18	C20	1.385963
C19	C21	1.387058
C19	H40	1.083210
C20	H41	1.081502
C20	C22	1.386466
C21	H42	1.081389
C21	C22	1.385206
C23	H43	1.090820
C23	H44	1.095629
C23	C26	1.461782
C24	H46	1.090301
C24	H45	1.094088
C24	C27	1.460637
C25	H47	1.087439
C25	H48	1.092906
C25	H49	1.093202
C26	C28	1.201935
C27	C29	1.201704
C28	H50	1.066829
C29	H51	1.067365

Solvation input


CPCM Dielectric	-0.06316081Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.51878442	Eh
Nuclear Repulsion	2948.89276935	Eh
Electronic Energy	-4654.41155377	Eh
One Electron Energy	-8197.92647875	Eh
Two Electron Energy	3543.51492498	Eh
Potential Energy	-3404.96258811	Eh
Kinetic Energy	1699.44380370	Eh
Virial Ratio	2.00357469
Dispersion correction	-0.033061207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16814	-6.35835	-1.19020
y	24.77908	-23.92495	0.85412
z	10.65986	-8.90283	1.75704
μ [Debye]			5.81472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51878442	Eh
Final Single Point Energy	-1705.55184562
CPCM Dielectric	-0.06316081	Eh
Nuclear Repulsion	2948.89276935	Eh
Dispersion correction	-0.033061207	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License