mandipropamid_CONF246_octanol

Title:	mandipropamid_CONF246_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398825
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_CONF246_octanol
Cl	-2.044135	-5.792084	-2.638353
O	-1.656068	-0.159815	0.946338
O	1.201874	2.301525	2.894662
O	0.216657	0.525807	-1.953998
O	3.563579	2.390191	1.577787
N	-1.675336	1.467168	-1.128190
C	-1.184843	3.888419	-1.105162
C	-1.647082	2.674232	-1.923101
C	0.090957	3.596013	-0.369470
C	-0.739177	-0.518231	-0.060514
C	-0.690379	0.563430	-1.133759
C	-1.067747	-1.845088	-0.701932
C	0.032640	3.141507	0.947449
C	1.322445	3.663347	-1.005524
C	1.179850	2.741265	1.622404
C	2.410901	2.779706	0.954394
C	2.471106	3.247099	-0.345491
C	-2.322550	-2.063566	-1.263968
C	-0.126798	-2.864363	-0.732785
C	-2.629807	-3.275383	-1.858789
C	-0.417410	-4.084299	-1.327711
C	-1.668822	-4.276166	-1.887955
C	-1.688641	-1.032575	2.055011
C	3.710833	0.998287	1.831600
C	-0.004548	2.315096	3.631162
C	-0.392161	-1.149049	2.721134
C	3.405984	0.173447	0.668174
C	0.685603	-1.238000	3.245389
C	3.125695	-0.489795	-0.294238
H	-1.969704	4.166148	-0.397719
H	-1.062056	4.730782	-1.789413
H	-2.644832	2.859606	-2.323712
H	-0.985194	2.514942	-2.771659
H	0.278904	-0.566279	0.348790
H	-2.339090	1.432101	-0.368795
H	-0.930644	3.106922	1.440454
H	1.390423	4.014095	-2.028068
H	3.432116	3.279851	-0.844083
H	-3.074825	-1.283853	-1.248487
H	0.848672	-2.711799	-0.286500
H	-3.605882	-3.434786	-2.297021
H	0.324452	-4.871330	-1.347461
H	-2.425671	-0.624054	2.748486
H	-2.037349	-2.032530	1.771549
H	4.753282	0.856732	2.123314
H	3.095446	0.673518	2.675812
H	0.226903	1.905814	4.612129
H	-0.389850	3.331054	3.756158
H	-0.778655	1.697743	3.169907
H	1.634153	-1.321030	3.727753
H	2.906969	-1.080172	-1.156153

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	1.732618
O2	C10	1.408156
O2	C23	1.411356
O3	C15	1.346290
O3	C25	1.413531
O4	C11	1.223488
O5	C24	1.422498
O5	C16	1.367116
N6	C8	1.445574
N6	C11	1.336755
N6	H35	1.009198
C7	H30	1.092527
C7	H31	1.092177
C7	C8	1.535233
C7	C9	1.501469
C8	H32	1.091035
C8	H33	1.087897
C9	C14	1.387682
C9	C13	1.394364
C10	C11	1.524541
C10	C12	1.509942
C10	H34	1.098329
C12	C18	1.392174
C12	C19	1.387537
C13	C15	1.389910
C13	H36	1.082666
C14	H37	1.083163
C14	C17	1.388643
C15	C16	1.401143
C16	C17	1.382672
C17	H38	1.083147
C18	H39	1.083563
C18	C20	1.384456
C19	H40	1.083507
C19	C21	1.388033
C20	H41	1.081748
C20	C22	1.387771
C21	C22	1.384456
C21	H42	1.081743
C23	C26	1.462240
C23	H43	1.091334
C23	H44	1.096293
C24	H46	1.094016
C24	H45	1.091712
C24	C27	1.458374
C25	H48	1.093733
C25	H47	1.087832
C25	H49	1.092301
C26	C28	1.201803
C27	C29	1.201952
C28	H50	1.067388
C29	H51	1.067372

Solvation input


CPCM Dielectric	-0.04881775Eh
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	-1705.52539218	Eh
Nuclear Repulsion	2968.70809420	Eh
Electronic Energy	-4674.23348638	Eh
One Electron Energy	-8237.02206950	Eh
Two Electron Energy	3562.78858312	Eh
Potential Energy	-3404.97346684	Eh
Kinetic Energy	1699.44807466	Eh
Virial Ratio	2.00357605
Dispersion correction	-0.034232749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37152	-2.04521	-2.41673
y	23.64461	-23.28776	0.35685
z	12.52639	-10.79396	1.73243
μ [Debye]			7.61235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52539218	Eh
Final Single Point Energy	-1705.55962493
CPCM Dielectric	-0.04881775	Eh
Nuclear Repulsion	2968.7080942	Eh
Dispersion correction	-0.034232749	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License