mandipropamid_CONF56_octanol

Title:	mandipropamid_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398796
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_CONF56_octanol
Cl	2.640709	-2.786396	-0.068844
O	-3.608704	-0.534305	-0.985488
O	1.868671	0.970130	1.945408
O	-2.608717	1.087362	1.950195
O	3.335049	0.517553	-0.103696
N	-2.850102	1.864239	-0.168219
C	-1.303877	3.709360	-0.701779
C	-2.528050	3.250010	0.086761
C	-0.085765	2.832887	-0.565127
C	-2.931977	-0.529503	0.244328
C	-2.799878	0.903088	0.755060
C	-1.532502	-1.101610	0.151399
C	0.310488	2.321647	0.676264
C	0.684785	2.533031	-1.673733
C	1.440481	1.532578	0.799329
C	2.234610	1.268642	-0.333321
C	1.845086	1.767145	-1.561284
C	-0.789118	-0.991270	-1.018754
C	-0.953597	-1.702689	1.262721
C	0.496371	-1.505561	-1.091253
C	0.338623	-2.202437	1.211261
C	1.049117	-2.111259	0.025325
C	-4.028901	-1.806001	-1.429651
C	4.150739	0.201026	-1.210921
C	1.089306	1.142951	3.110551
C	-5.074816	-2.374938	-0.581491
C	5.288434	-0.568089	-0.730213
C	-5.931845	-2.840558	0.119813
C	6.249055	-1.184763	-0.359616
H	-1.073619	4.729277	-0.377843
H	-1.564669	3.784826	-1.760367
H	-2.375280	3.376219	1.156163
H	-3.378610	3.879753	-0.182386
H	-3.497000	-1.080490	1.007044
H	-3.021698	1.599244	-1.126697
H	-0.280569	2.544147	1.554635
H	0.396757	2.903557	-2.650108
H	2.422509	1.566000	-2.453878
H	-1.206041	-0.515038	-1.897000
H	-1.516516	-1.793153	2.183573
H	1.056550	-1.433044	-2.013788
H	0.775386	-2.670786	2.082977
H	-4.411892	-1.669229	-2.442477
H	-3.192580	-2.511266	-1.496260
H	3.601211	-0.383356	-1.957684
H	4.514132	1.107392	-1.709841
H	1.039514	2.190951	3.419830
H	0.071619	0.763093	2.987057
H	1.580483	0.573382	3.896986
H	-6.694833	-3.253708	0.741252
H	7.101826	-1.731238	-0.023795

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	1.731428
O2	C10	1.403720
O2	C23	1.411048
O3	C25	1.412386
O3	C15	1.346548
O4	C11	1.224274
O5	C24	1.411200
O5	C16	1.351972
N6	C8	1.445370
N6	C11	1.333708
N6	H35	1.009132
C7	C9	1.506876
C7	H30	1.094616
C7	H31	1.092848
C7	C8	1.526891
C8	H32	1.087607
C8	H33	1.092002
C9	C13	1.399798
C9	C14	1.382992
C10	C11	1.526635
C10	C12	1.514752
C10	H34	1.097531
C12	C19	1.389771
C12	C18	1.390702
C13	C15	1.383712
C13	H36	1.081846
C14	H37	1.083309
C14	C17	1.394821
C15	C16	1.408261
C16	C17	1.381350
C17	H38	1.081943
C18	H39	1.082561
C18	C20	1.386446
C19	H40	1.083065
C19	C21	1.386445
C20	H41	1.081725
C20	C22	1.385332
C21	C22	1.385482
C21	H42	1.081666
C23	H43	1.091423
C23	C26	1.461849
C23	H44	1.096024
C24	C27	1.454980
C24	H45	1.095965
C24	H46	1.096574
C25	H49	1.088184
C25	H47	1.093818
C25	H48	1.093266
C26	C28	1.201303
C27	C29	1.200176
C28	H50	1.067254
C29	H51	1.067066

Solvation input


CPCM Dielectric	-0.04763477Eh
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	-1705.52664706	Eh
Nuclear Repulsion	3024.83950890	Eh
Electronic Energy	-4730.36615597	Eh
One Electron Energy	-8349.57574214	Eh
Two Electron Energy	3619.20958617	Eh
Potential Energy	-3404.96823450	Eh
Kinetic Energy	1699.44158743	Eh
Virial Ratio	2.00358062
Dispersion correction	-0.034702363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.36465	11.15328	-1.21137
y	14.89421	-14.44434	0.44987
z	-1.10974	-0.91605	-2.02579
μ [Debye]			6.10752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52664706	Eh
Final Single Point Energy	-1705.56134943
CPCM Dielectric	-0.04763477	Eh
Nuclear Repulsion	3024.8395089	Eh
Dispersion correction	-0.034702363	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License