mandipropamid_CONF1_water

Title:	mandipropamid_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398777
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_CONF1_water
Cl	2.686482	-2.788973	0.821240
O	-3.329233	-0.602429	-1.229638
O	1.790404	0.987004	2.099364
O	-2.716158	1.120673	1.766278
O	3.471000	0.576535	0.209631
N	-2.739713	1.831469	-0.388690
C	-1.158154	3.665476	-0.858262
C	-2.431111	3.224504	-0.144098
C	0.061169	2.821013	-0.593264
C	-2.853185	-0.552181	0.091032
C	-2.776583	0.897868	0.559647
C	-1.467244	-1.140861	0.248238
C	0.340252	2.313002	0.679991
C	0.951340	2.550196	-1.617496
C	1.470255	1.548237	0.913301
C	2.380880	1.309779	-0.132177
C	2.112292	1.812706	-1.390257
C	-0.529541	-1.054331	-0.775356
C	-1.098208	-1.722937	1.454967
C	0.749225	-1.563631	-0.608376
C	0.182830	-2.218412	1.643733
C	1.095594	-2.138400	0.604414
C	-3.652206	-1.895756	-1.697138
C	4.521602	0.444652	-0.723675
C	0.886298	1.140507	3.176844
C	-4.802105	-2.469346	-1.000821
C	4.224401	-0.493961	-1.802984
C	-5.742958	-2.941667	-0.421206
C	4.000185	-1.257340	-2.702684
H	-0.968936	4.702056	-0.563832
H	-1.339198	3.689802	-1.935451
H	-2.351836	3.377955	0.929162
H	-3.258231	3.848488	-0.486301
H	-3.541562	-1.063988	0.775790
H	-2.771088	1.531406	-1.352324
H	-0.338086	2.522797	1.496007
H	0.755467	2.920424	-2.616201
H	2.783857	1.635971	-2.219430
H	-0.784806	-0.594433	-1.721684
H	-1.817397	-1.802382	2.260614
H	1.466269	-1.504917	-1.415851
H	0.457200	-2.670221	2.587190
H	-3.879299	-1.792610	-2.759174
H	-2.801757	-2.581509	-1.616644
H	4.802940	1.414769	-1.146736
H	5.379742	0.082146	-0.156488
H	-0.104090	0.743951	2.941234
H	1.299849	0.575513	4.008866
H	0.785259	2.186066	3.479074
H	-6.580931	-3.360955	0.089613
H	3.796430	-1.937308	-3.499348

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	1.732392
O2	C23	1.412644
O2	C10	1.404748
O3	C25	1.414897
O3	C15	1.350638
O4	C11	1.228516
O5	C16	1.357513
O5	C24	1.411459
N6	C8	1.447621
N6	H35	1.009759
N6	C11	1.331283
C7	C8	1.524764
C7	H31	1.092568
C7	H30	1.094071
C7	C9	1.506682
C8	H32	1.087069
C8	H33	1.091140
C9	C14	1.383762
C9	C13	1.398978
C10	C11	1.525815
C10	H34	1.097590
C10	C12	1.513965
C12	C19	1.389674
C12	C18	1.390870
C13	C15	1.384271
C13	H36	1.081683
C14	C17	1.394037
C14	H37	1.082980
C15	C16	1.406814
C16	C17	1.381246
C17	H38	1.081556
C18	H39	1.082683
C18	C20	1.386547
C19	H40	1.082872
C19	C21	1.386429
C20	H41	1.081488
C20	C22	1.386070
C21	C22	1.385541
C21	H42	1.081444
C23	H43	1.090931
C23	C26	1.461551
C23	H44	1.095445
C24	H46	1.090649
C24	C27	1.460901
C24	H45	1.095107
C25	H47	1.092537
C25	H49	1.093044
C25	H48	1.087430
C26	C28	1.201767
C27	C29	1.201033
C28	H50	1.067210
C29	H51	1.067027

Solvation input


CPCM Dielectric	-0.05446483Eh
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	-1705.51914660	Eh
Nuclear Repulsion	3042.52010673	Eh
Electronic Energy	-4748.03925333	Eh
One Electron Energy	-8385.59119898	Eh
Two Electron Energy	3637.55194565	Eh
Potential Energy	-3404.94910733	Eh
Kinetic Energy	1699.42996072	Eh
Virial Ratio	2.00358308
Dispersion correction	-0.035317301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.74648	10.98457	-0.76191
y	14.99482	-14.42161	0.57320
z	-4.04097	1.84174	-2.19923
μ [Debye]			6.09272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5191466	Eh
Final Single Point Energy	-1705.5544639
CPCM Dielectric	-0.05446483	Eh
Nuclear Repulsion	3042.52010673	Eh
Dispersion correction	-0.035317301	Eh

Report data

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