mandipropamid_CONF99_water

Title:	mandipropamid_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398719
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_CONF99_water
Cl	2.836864	-2.972119	0.892542
O	-3.420844	-1.195520	-0.382328
O	2.002572	1.320962	1.824186
O	-2.467956	1.257021	2.005930
O	3.353455	0.255372	-0.072728
N	-2.828596	1.438395	-0.229904
C	-1.381559	3.101767	-1.327984
C	-2.547059	2.850102	-0.376007
C	-0.130725	2.324684	-1.012410
C	-2.761524	-0.768951	0.781545
C	-2.687999	0.757324	0.905604
C	-1.345834	-1.297340	0.781183
C	0.347062	2.219710	0.298151
C	0.579587	1.701688	-2.022881
C	1.497620	1.505453	0.584611
C	2.228325	0.908847	-0.459641
C	1.759738	1.008928	-1.755092
C	-0.681126	-1.463680	1.992161
C	-0.678552	-1.601768	-0.400590
C	0.615418	-1.951056	2.034378
C	0.613851	-2.106159	-0.371608
C	1.246329	-2.286344	0.846887
C	-4.831489	-1.203083	-0.251166
C	4.151436	-0.362258	-1.059333
C	1.263473	1.814896	2.925030
C	-5.414904	-1.506642	-1.548701
C	4.881365	0.609745	-1.870727
C	-5.908101	-1.752207	-2.615475
C	5.499094	1.402262	-2.529033
H	-1.176868	4.176215	-1.314657
H	-1.693525	2.866893	-2.348263
H	-2.345857	3.265859	0.608464
H	-3.431737	3.363343	-0.756240
H	-3.274216	-1.136846	1.679416
H	-2.971626	0.907578	-1.077935
H	-0.195838	2.702655	1.099741
H	0.225211	1.754010	-3.044795
H	2.285816	0.546005	-2.579093
H	-1.182761	-1.230941	2.922973
H	-1.156019	-1.469084	-1.361912
H	1.113386	-2.087078	2.984642
H	1.114901	-2.360416	-1.296012
H	-5.145891	-1.955812	0.481088
H	-5.215524	-0.238124	0.099252
H	4.862714	-0.987886	-0.519633
H	3.563747	-1.027156	-1.700857
H	1.194834	2.905802	2.914729
H	0.253990	1.397436	2.960599
H	1.801015	1.508534	3.819584
H	-6.347983	-1.965206	-3.564642
H	6.046817	2.110595	-3.110582

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	1.732678
O2	C10	1.404017
O2	C23	1.416750
O3	C15	1.351133
O3	C25	1.414954
O4	C11	1.228346
O5	C16	1.357442
O5	C24	1.411251
N6	C11	1.331542
N6	C8	1.446902
N6	H35	1.010634
C7	C9	1.505998
C7	H31	1.092455
C7	H30	1.093853
C7	C8	1.525774
C8	H33	1.091168
C8	H32	1.087437
C9	C13	1.398882
C9	C14	1.383372
C10	C11	1.533073
C10	C12	1.511083
C10	H34	1.097439
C12	C18	1.391393
C12	C19	1.390874
C13	C15	1.384199
C13	H36	1.081907
C14	C17	1.394412
C14	H37	1.082880
C15	C16	1.407242
C16	C17	1.381225
C17	H38	1.081681
C18	H39	1.082689
C18	C20	1.385765
C19	H40	1.081536
C19	C21	1.387644
C20	C22	1.385858
C20	H41	1.081423
C21	C22	1.384639
C21	H42	1.081767
C23	H43	1.096196
C23	C26	1.454688
C23	H44	1.096094
C24	C27	1.461488
C24	H45	1.090231
C24	H46	1.094998
C25	H49	1.087675
C25	H47	1.093112
C25	H48	1.092975
C26	C28	1.200647
C27	C29	1.201266
C28	H50	1.067606
C29	H51	1.067678

Solvation input


CPCM Dielectric	-0.05841586Eh
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	-1705.51912301	Eh
Nuclear Repulsion	3012.12328683	Eh
Electronic Energy	-4717.64240984	Eh
One Electron Energy	-8324.31245582	Eh
Two Electron Energy	3606.67004598	Eh
Potential Energy	-3404.93026473	Eh
Kinetic Energy	1699.41114173	Eh
Virial Ratio	2.00359418
Dispersion correction	-0.034297564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.61525	12.64267	-1.97258
y	16.21200	-15.83707	0.37493
z	-4.14652	2.49236	-1.65416
μ [Debye]			6.61253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51912301	Eh
Final Single Point Energy	-1705.55342057
CPCM Dielectric	-0.05841586	Eh
Nuclear Repulsion	3012.12328683	Eh
Dispersion correction	-0.034297564	Eh

Report data

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