mandipropamid_CONF355_water

Title:	mandipropamid_CONF355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398738
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_CONF355_water
Cl	2.603772	-2.881831	1.063173
O	-3.220804	-0.669067	-1.372304
O	2.184494	0.773127	1.805385
O	-2.824398	1.377728	1.446793
O	3.253683	0.622539	-0.527741
N	-2.687817	1.846392	-0.761098
C	-1.381493	3.779377	0.196221
C	-2.561016	3.287178	-0.649343
C	-0.118235	2.996566	-0.024753
C	-2.803251	-0.476020	-0.042759
C	-2.778999	1.017869	0.273583
C	-1.433643	-1.060992	0.228988
C	0.443148	2.269156	1.027308
C	0.494382	2.949740	-1.265343
C	1.581915	1.502668	0.843511
C	2.173016	1.437937	-0.429151
C	1.633637	2.174702	-1.469078
C	-1.136786	-1.575441	1.485251
C	-0.455146	-1.087945	-0.759656
C	0.108041	-2.124154	1.754939
C	0.787510	-1.650407	-0.510730
C	1.058528	-2.163230	0.748001
C	-3.538627	-2.005449	-1.702642
C	3.726573	0.325384	-1.828436
C	1.610272	0.766916	3.098105
C	-4.738282	-2.475371	-1.012389
C	4.615931	-0.821358	-1.727216
C	-5.720954	-2.846679	-0.428876
C	5.333134	-1.782314	-1.674196
H	-1.641342	3.762819	1.253682
H	-1.230176	4.830095	-0.063467
H	-3.484815	3.719188	-0.258842
H	-2.455035	3.650486	-1.669258
H	-3.521457	-0.919659	0.658948
H	-2.632090	1.448692	-1.684986
H	-0.032448	2.310011	1.998797
H	0.090258	3.515517	-2.096116
H	2.085657	2.161582	-2.451970
H	-1.887929	-1.566563	2.265401
H	-0.653535	-0.687447	-1.745573
H	0.324946	-2.524037	2.736098
H	1.530859	-1.692296	-1.295618
H	-3.700823	-2.028597	-2.781100
H	-2.707382	-2.686185	-1.489128
H	2.901483	0.077796	-2.505315
H	4.258475	1.179852	-2.260899
H	2.208526	0.084131	3.697061
H	1.637945	1.757318	3.559953
H	0.577807	0.409747	3.089147
H	-6.600652	-3.179798	0.075348
H	5.954228	-2.648370	-1.617262

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	1.733061
O2	C10	1.406879
O2	C23	1.412817
O3	C25	1.414530
O3	C15	1.349271
O4	C11	1.227999
O5	C16	1.357363
O5	C24	1.415533
N6	C8	1.450666
N6	H35	1.007393
N6	C11	1.328657
C7	H30	1.089045
C7	C9	1.502479
C7	C8	1.532486
C7	H31	1.092860
C8	H33	1.087865
C8	H32	1.092029
C9	C13	1.396821
C9	C14	1.384397
C10	C11	1.527208
C10	H34	1.097738
C10	C12	1.513891
C12	C18	1.389597
C12	C19	1.391258
C13	H36	1.082429
C13	C15	1.384946
C14	H37	1.083330
C14	C17	1.392873
C15	C16	1.404727
C16	C17	1.383908
C17	H38	1.081929
C18	H39	1.083018
C18	C20	1.386871
C19	H40	1.082492
C19	C21	1.386550
C20	C22	1.385235
C20	H41	1.081493
C21	C22	1.385944
C21	H42	1.081837
C23	H44	1.095426
C23	H43	1.090832
C23	C26	1.461659
C24	C27	1.454723
C24	H45	1.095554
C24	H46	1.095472
C25	H49	1.092536
C25	H48	1.093145
C25	H47	1.087590
C26	C28	1.201666
C27	C29	1.200262
C28	H50	1.067276
C29	H51	1.067264

Solvation input


CPCM Dielectric	-0.06088694Eh
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	-1705.51745910	Eh
Nuclear Repulsion	3026.20247611	Eh
Electronic Energy	-4731.71993521	Eh
One Electron Energy	-8352.68260375	Eh
Two Electron Energy	3620.96266854	Eh
Potential Energy	-3404.94806325	Eh
Kinetic Energy	1699.43060415	Eh
Virial Ratio	2.00358170
Dispersion correction	-0.034917511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.87825	10.81840	-1.05985
y	14.31293	-14.11741	0.19552
z	-3.81732	1.57519	-2.24212
μ [Debye]			6.32321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5174591	Eh
Final Single Point Energy	-1705.55237661
CPCM Dielectric	-0.06088694	Eh
Nuclear Repulsion	3026.20247611	Eh
Dispersion correction	-0.034917511	Eh

Report data

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