mandipropamid_CONF101_water

Title:	mandipropamid_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398776
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_CONF101_water
Cl	2.537040	-2.901720	1.165767
O	-3.265304	-0.780052	-1.398158
O	2.056183	0.728757	2.102299
O	-2.900715	1.517288	1.194771
O	3.538651	0.576898	0.008876
N	-2.481974	1.730069	-1.019120
C	-1.180579	3.701080	-0.134842
C	-2.281993	3.165824	-1.053909
C	0.079357	2.881023	-0.145439
C	-2.829389	-0.486321	-0.091632
C	-2.752129	1.029273	0.078178
C	-1.474069	-1.081028	0.221057
C	0.461827	2.183055	1.002060
C	0.878621	2.790412	-1.272355
C	1.618601	1.421689	1.029698
C	2.421190	1.340369	-0.121088
C	2.042716	2.024507	-1.262890
C	-0.462518	-1.093547	-0.734855
C	-1.220722	-1.612824	1.478527
C	0.772929	-1.651279	-0.449628
C	0.015377	-2.164986	1.783363
C	1.000002	-2.184438	0.810124
C	-3.555014	-2.142670	-1.632567
C	4.444800	0.504186	-1.071420
C	1.286291	0.780116	3.288125
C	-4.707934	-2.607407	-0.863964
C	3.954451	-0.332185	-2.163866
C	-5.652141	-2.985776	-0.224179
C	3.559434	-1.030985	-3.057568
H	-1.550996	3.786068	0.885659
H	-0.969158	4.720204	-0.467519
H	-3.216824	3.682502	-0.825250
H	-2.040030	3.402773	-2.087973
H	-3.554031	-0.842905	0.650983
H	-2.369397	1.228472	-1.885845
H	-0.162025	2.254663	1.883335
H	0.610738	3.323406	-2.176607
H	2.641007	1.982399	-2.163107
H	-0.628447	-0.680701	-1.722043
H	-1.999068	-1.613096	2.231617
H	1.547493	-1.667290	-1.204585
H	0.198359	-2.581053	2.764671
H	-3.764748	-2.234632	-2.699122
H	-2.693922	-2.785130	-1.418765
H	4.705412	1.498801	-1.447487
H	5.357660	0.067665	-0.664500
H	1.239347	1.792253	3.698240
H	0.268414	0.413521	3.135365
H	1.784236	0.133708	4.007060
H	-6.491688	-3.322769	0.342446
H	3.207629	-1.650098	-3.852910

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	1.733050
O2	C23	1.412660
O2	C10	1.408300
O3	C25	1.414763
O3	C15	1.349854
O4	C11	1.227606
O5	C16	1.359595
O5	C24	1.411890
N6	C8	1.450033
N6	H35	1.007713
N6	C11	1.329722
C7	H30	1.088969
C7	C8	1.531109
C7	H31	1.092697
C7	C9	1.503344
C8	H33	1.088108
C8	H32	1.092314
C9	C14	1.384548
C9	C13	1.396494
C10	C11	1.527033
C10	H34	1.097149
C10	C12	1.512727
C12	C19	1.388605
C12	C18	1.391819
C13	C15	1.385124
C13	H36	1.082111
C14	C17	1.393491
C14	H37	1.083289
C15	C16	1.405372
C16	C17	1.383835
C17	H38	1.081719
C18	H39	1.082827
C18	C20	1.385189
C19	C21	1.387713
C19	H40	1.083036
C20	C22	1.386649
C20	H41	1.081742
C21	C22	1.384579
C21	H42	1.081462
C23	H43	1.090864
C23	C26	1.461491
C23	H44	1.095420
C24	C27	1.460615
C24	H46	1.090618
C24	H45	1.094808
C25	H47	1.093078
C25	H49	1.087502
C25	H48	1.092612
C26	C28	1.201672
C27	C29	1.201276
C28	H50	1.067458
C29	H51	1.067538

Solvation input


CPCM Dielectric	-0.05715280Eh
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	-1705.51821351	Eh
Nuclear Repulsion	3033.84784670	Eh
Electronic Energy	-4739.36606021	Eh
One Electron Energy	-8368.21713930	Eh
Two Electron Energy	3628.85107909	Eh
Potential Energy	-3404.94879821	Eh
Kinetic Energy	1699.43058470	Eh
Virial Ratio	2.00358216
Dispersion correction	-0.034963970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.58936	10.21045	-0.37891
y	14.43004	-14.32304	0.10700
z	-4.34460	2.28994	-2.05466
μ [Debye]			5.31754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51821351	Eh
Final Single Point Energy	-1705.55317748
CPCM Dielectric	-0.0571528	Eh
Nuclear Repulsion	3033.8478467	Eh
Dispersion correction	-0.034963970	Eh

Report data

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