mandipropamid_CONF61_water

Title:	mandipropamid_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398729
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_CONF61_water
Cl	2.353446	-2.913986	-0.009993
O	-3.754572	-0.305285	-0.716833
O	1.912016	0.976307	1.881974
O	-2.537050	1.367356	2.125882
O	3.223426	0.361392	-0.236757
N	-2.885255	2.104087	0.006794
C	-1.246078	3.814396	-0.684707
C	-2.445340	3.470476	0.193574
C	-0.075628	2.870934	-0.582617
C	-3.033500	-0.276697	0.490080
C	-2.810606	1.162381	0.945950
C	-1.666083	-0.918341	0.365704
C	0.367153	2.383922	0.652437
C	0.605893	2.483497	-1.722834
C	1.451365	1.528159	0.737683
C	2.155988	1.174849	-0.428149
C	1.723012	1.652589	-1.649658
C	-0.972130	-0.882700	-0.838294
C	-1.076282	-1.526095	1.467061
C	0.267572	-1.489076	-0.957281
C	0.171744	-2.123476	1.367611
C	0.824965	-2.114580	0.146563
C	-4.573397	-1.441750	-0.889992
C	3.922121	-0.072098	-1.387102
C	1.192398	1.221171	3.074924
C	-3.823992	-2.676719	-1.114974
C	5.023587	-0.918434	-0.956271
C	-3.218257	-3.696806	-1.303120
C	5.949790	-1.609593	-0.632505
H	-0.936033	4.829898	-0.420491
H	-1.567329	3.861399	-1.727774
H	-2.215763	3.619638	1.245881
H	-3.262173	4.153194	-0.045236
H	-3.595592	-0.775520	1.289305
H	-3.097565	1.819361	-0.938188
H	-0.149895	2.680088	1.555441
H	0.277915	2.833162	-2.693869
H	2.231387	1.382964	-2.565543
H	-1.396707	-0.400084	-1.708384
H	-1.599349	-1.557117	2.414442
H	0.788176	-1.474873	-1.904958
H	0.614020	-2.605098	2.229047
H	-5.236129	-1.576177	-0.027886
H	-5.206579	-1.239090	-1.754622
H	3.266533	-0.635180	-2.059858
H	4.318942	0.777358	-1.953512
H	1.208961	2.276822	3.354504
H	0.153132	0.892915	3.001559
H	1.684847	0.647966	3.855472
H	-2.672410	-4.599329	-1.460719
H	6.769783	-2.227600	-0.342594

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	1.731997
O2	C10	1.406201
O2	C23	1.411386
O3	C15	1.351348
O3	C25	1.414545
O4	C11	1.228449
O5	C24	1.413995
O5	C16	1.355643
N6	C8	1.447560
N6	H35	1.009522
N6	C11	1.332065
C7	C9	1.506817
C7	C8	1.525742
C7	H31	1.092429
C7	H30	1.094158
C8	H32	1.087338
C8	H33	1.091032
C9	C13	1.399498
C9	C14	1.383717
C10	C11	1.525924
C10	C12	1.515588
C10	H34	1.097056
C12	C18	1.390127
C12	C19	1.389323
C13	C15	1.383876
C13	H36	1.081882
C14	H37	1.082933
C14	C17	1.394173
C15	C16	1.407297
C16	C17	1.381227
C17	H38	1.081660
C18	H39	1.081777
C18	C20	1.385175
C19	H40	1.082632
C19	C21	1.387200
C20	H41	1.081352
C20	C22	1.385790
C21	C22	1.384823
C21	H42	1.081499
C23	H44	1.090677
C23	C26	1.461976
C23	H43	1.095678
C24	C27	1.454348
C24	H45	1.095198
C24	H46	1.095382
C25	H49	1.086428
C25	H47	1.092171
C25	H48	1.092341
C26	C28	1.201204
C27	C29	1.200157
C28	H50	1.066459
C29	H51	1.066944

Solvation input


CPCM Dielectric	-0.06007571Eh
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	-1705.51731889	Eh
Nuclear Repulsion	3053.53134689	Eh
Electronic Energy	-4759.04866577	Eh
One Electron Energy	-8407.77689200	Eh
Two Electron Energy	3648.72822622	Eh
Potential Energy	-3404.96623938	Eh
Kinetic Energy	1699.44892049	Eh
Virial Ratio	2.00357080
Dispersion correction	-0.035643544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.18981	10.33124	-1.85856
y	15.78555	-15.10073	0.68482
z	-0.71998	-1.24857	-1.96855
μ [Debye]			7.09813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51731889	Eh
Final Single Point Energy	-1705.55296243
CPCM Dielectric	-0.06007571	Eh
Nuclear Repulsion	3053.53134689	Eh
Dispersion correction	-0.035643544	Eh

Report data

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