mandipropamid_CONF205_water

Title:	mandipropamid_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398753
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_CONF205_water
Cl	-3.048986	-5.702699	-2.073606
O	-1.081761	-0.185081	1.217591
O	1.699348	2.589144	2.822765
O	-0.257838	0.405746	-2.147160
O	3.655621	2.231250	1.175741
N	-1.809719	1.369371	-0.797871
C	-1.398208	3.797865	-0.816443
C	-1.990308	2.591589	-1.553236
C	-0.015648	3.499734	-0.309826
C	-0.595452	-0.604416	-0.032165
C	-0.871533	0.464545	-1.086091
C	-1.207418	-1.905072	-0.501110
C	0.184769	3.243675	1.047061
C	1.053455	3.358903	-1.179447
C	1.422640	2.843785	1.526882
C	2.485428	2.666601	0.628219
C	2.295561	2.939075	-0.715130
C	-2.547527	-2.190046	-0.259243
C	-0.444231	-2.807782	-1.230503
C	-3.118502	-3.359617	-0.735465
C	-1.003255	-3.978799	-1.720529
C	-2.339480	-4.242353	-1.468005
C	-0.634356	-0.961441	2.310116
C	4.559777	1.540362	0.334142
C	0.630227	2.607172	3.748367
C	0.803540	-0.824505	2.535006
C	3.969505	0.324936	-0.220738
C	1.985650	-0.690629	2.705234
C	3.460794	-0.673698	-0.653624
H	-2.047826	4.068129	0.018642
H	-1.396421	4.646365	-1.504124
H	-3.053313	2.753529	-1.734090
H	-1.517518	2.469976	-2.524879
H	0.497739	-0.712463	-0.006748
H	-2.185735	1.362686	0.139417
H	-0.652515	3.352982	1.724703
H	0.925113	3.551050	-2.237587
H	3.104619	2.821881	-1.424044
H	-3.163771	-1.503564	0.307165
H	0.603348	-2.604289	-1.416700
H	-4.160528	-3.573793	-0.540420
H	-0.400272	-4.675396	-2.286721
H	-1.180069	-0.608863	3.186371
H	-0.883936	-2.020516	2.181648
H	4.940352	2.177901	-0.469560
H	5.413274	1.284213	0.962748
H	-0.164564	1.910455	3.469166
H	1.045163	2.299711	4.705396
H	0.201441	3.606657	3.857067
H	3.035930	-0.589725	2.863983
H	3.027522	-1.572734	-1.032717

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	1.732848
O2	C10	1.405072
O2	C23	1.412982
O3	C15	1.349341
O3	C25	1.414243
O4	C11	1.227170
O5	C16	1.363328
O5	C24	1.415314
N6	H35	1.009922
N6	C8	1.448104
N6	C11	1.334906
C7	H31	1.092182
C7	C8	1.532497
C7	H30	1.091977
C7	C9	1.502337
C8	H32	1.090373
C8	H33	1.087387
C9	C13	1.395305
C9	C14	1.385300
C10	C11	1.526322
C10	C12	1.511991
C10	H34	1.098812
C12	C18	1.391259
C12	C19	1.389012
C13	C15	1.386530
C13	H36	1.082678
C14	C17	1.390925
C14	H37	1.083075
C15	C16	1.403035
C16	C17	1.383791
C17	H38	1.082067
C18	H39	1.082512
C18	C20	1.385892
C19	C21	1.387052
C19	H40	1.083282
C20	H41	1.081542
C20	C22	1.386619
C21	H42	1.081392
C21	C22	1.385181
C23	H43	1.090842
C23	H44	1.095643
C23	C26	1.461804
C24	H46	1.090511
C24	H45	1.094180
C24	C27	1.460676
C25	H48	1.087478
C25	H49	1.092997
C25	H47	1.093188
C26	C28	1.201784
C27	C29	1.201435
C28	H50	1.066992
C29	H51	1.067568

Solvation input


CPCM Dielectric	-0.06349455Eh
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	-1705.51863004	Eh
Nuclear Repulsion	2951.85866194	Eh
Electronic Energy	-4657.37729197	Eh
One Electron Energy	-8203.88285388	Eh
Two Electron Energy	3546.50556191	Eh
Potential Energy	-3404.96213504	Eh
Kinetic Energy	1699.44350501	Eh
Virial Ratio	2.00357477
Dispersion correction	-0.033202395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39109	-6.58644	-1.19535
y	24.66370	-23.82701	0.83669
z	10.50746	-8.75806	1.74941
μ [Debye]			5.79025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51863004	Eh
Final Single Point Energy	-1705.55183243
CPCM Dielectric	-0.06349455	Eh
Nuclear Repulsion	2951.85866194	Eh
Dispersion correction	-0.033202395	Eh

Report data

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