mandipropamid_CONF92_octanol

Title:	mandipropamid_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398782
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_CONF92_octanol
Cl	2.205823	-3.468119	0.001101
O	-3.635645	-0.204797	-0.100074
O	1.652051	0.122889	-2.499366
O	-1.672181	1.566115	2.237991
O	3.051537	-0.027663	-0.361042
N	-2.617382	2.197314	0.275951
C	-1.057912	3.843020	-0.721911
C	-2.174158	3.573170	0.289807
C	0.082576	2.868763	-0.606308
C	-2.722791	-0.141048	0.964611
C	-2.291671	1.307505	1.215092
C	-1.483808	-0.975067	0.709705
C	0.332667	1.964828	-1.640848
C	0.871762	2.807834	0.529344
C	1.342500	1.020945	-1.544303
C	2.115820	0.951917	-0.372578
C	1.876730	1.851392	0.651349
C	-0.686293	-1.377673	1.775658
C	-1.113549	-1.336745	-0.580103
C	0.457225	-2.132182	1.564826
C	0.019500	-2.104256	-0.805495
C	0.796986	-2.494701	0.271540
C	-4.694606	-1.119491	0.063786
C	3.793457	-0.249393	0.815359
C	0.878515	0.108270	-3.679739
C	-4.271470	-2.517740	0.009402
C	4.826912	0.761495	1.030603
C	-3.930177	-3.668675	-0.035189
C	5.691022	1.577880	1.205557
H	-0.712521	4.869011	-0.567940
H	-1.469515	3.805427	-1.733180
H	-1.840575	3.814922	1.296976
H	-3.024974	4.221619	0.073260
H	-3.191668	-0.477233	1.898730
H	-3.124276	1.872706	-0.533194
H	-0.284323	2.011388	-2.529478
H	0.709910	3.499263	1.347124
H	2.461768	1.831828	1.561125
H	-0.960699	-1.118737	2.790211
H	-1.713866	-1.040767	-1.429637
H	1.064084	-2.444583	2.404072
H	0.284082	-2.396748	-1.812497
H	-5.225837	-0.939788	1.006139
H	-5.401259	-0.923054	-0.744610
H	3.145209	-0.317248	1.696023
H	4.265802	-1.224739	0.691770
H	1.267653	-0.701251	-4.294118
H	-0.179723	-0.083262	-3.480444
H	0.966794	1.043595	-4.240151
H	-3.610398	-4.686268	-0.072679
H	6.459103	2.304224	1.353466

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	1.733638
O2	C10	1.403895
O2	C23	1.408870
O3	C15	1.347023
O3	C25	1.411330
O4	C11	1.223507
O5	C24	1.408378
O5	C16	1.354724
N6	C8	1.445552
N6	C11	1.334104
N6	H35	1.008478
C7	H30	1.093462
C7	H31	1.092472
C7	C8	1.530489
C7	C9	1.504411
C8	H32	1.088169
C8	H33	1.091452
C9	C14	1.384280
C9	C13	1.396394
C10	C11	1.531963
C10	C12	1.515138
C10	H34	1.097927
C12	C18	1.390819
C12	C19	1.389787
C13	C15	1.385640
C13	H36	1.082824
C14	C17	1.392705
C14	H37	1.083067
C15	C16	1.405606
C16	C17	1.383707
C17	H38	1.081825
C18	H39	1.082434
C18	C20	1.386134
C19	H40	1.081523
C19	C21	1.386966
C20	C22	1.385441
C20	H41	1.081761
C21	C22	1.384535
C21	H42	1.081484
C23	H43	1.096599
C23	C26	1.461883
C23	H44	1.091536
C24	H45	1.095627
C24	H46	1.090726
C24	C27	1.461593
C25	H48	1.093742
C25	H47	1.088216
C25	H49	1.093932
C26	C28	1.201300
C27	C29	1.201574
C28	H50	1.067314
C29	H51	1.067427

Solvation input


CPCM Dielectric	-0.05073399Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.52575430	Eh
Nuclear Repulsion	3034.87298365	Eh
Electronic Energy	-4740.39873795	Eh
One Electron Energy	-8370.36576895	Eh
Two Electron Energy	3629.96703100	Eh
Potential Energy	-3404.96668621	Eh
Kinetic Energy	1699.44093191	Eh
Virial Ratio	2.00358048
Dispersion correction	-0.034358975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.73593	10.33619	-2.39974
y	16.88344	-16.30053	0.58292
z	-5.01577	3.85908	-1.15670
μ [Debye]			6.93147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5257543	Eh
Final Single Point Energy	-1705.56011327
CPCM Dielectric	-0.05073399	Eh
Nuclear Repulsion	3034.87298365	Eh
Dispersion correction	-0.034358975	Eh

Report data

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