mandipropamid_CONF92_water

Title:	mandipropamid_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398723
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_CONF92_water
Cl	2.200784	-3.468717	-0.030509
O	-3.624346	-0.184571	-0.098730
O	1.653903	0.123715	-2.515548
O	-1.650823	1.592091	2.231859
O	3.036793	-0.049948	-0.361994
N	-2.644613	2.234760	0.297959
C	-1.061626	3.836823	-0.729273
C	-2.172955	3.603100	0.294327
C	0.069379	2.852050	-0.606286
C	-2.703904	-0.113605	0.960469
C	-2.287172	1.336240	1.213687
C	-1.458429	-0.936424	0.695240
C	0.328840	1.959244	-1.647673
C	0.845271	2.776145	0.538284
C	1.336055	1.012866	-1.550043
C	2.096457	0.930037	-0.371811
C	1.846199	1.815895	0.661532
C	-0.646602	-1.328095	1.754827
C	-1.104747	-1.311673	-0.595409
C	0.489728	-2.092087	1.538593
C	0.019332	-2.091098	-0.825974
C	0.806549	-2.476351	0.245756
C	-4.660534	-1.127668	0.068933
C	3.760426	-0.284922	0.826380
C	0.839947	0.079529	-3.671780
C	-4.198588	-2.513254	0.007574
C	4.787273	0.727155	1.064693
C	-3.832900	-3.656563	-0.044649
C	5.641534	1.549033	1.257485
H	-0.702706	4.860761	-0.596661
H	-1.482055	3.783943	-1.735667
H	-1.829010	3.852595	1.295508
H	-3.011162	4.265090	0.075414
H	-3.163206	-0.459176	1.895696
H	-3.143274	1.911102	-0.517107
H	-0.278798	2.016493	-2.541843
H	0.676282	3.460061	1.360631
H	2.419336	1.782702	1.578321
H	-0.907567	-1.058880	2.769991
H	-1.711529	-1.021187	-1.441972
H	1.107008	-2.396122	2.372941
H	0.267159	-2.398175	-1.832891
H	-5.185517	-0.964841	1.016920
H	-5.377918	-0.946271	-0.732666
H	3.096608	-0.362255	1.694024
H	4.235924	-1.258004	0.700154
H	1.223969	-0.729398	-4.288921
H	-0.205404	-0.128807	-3.429411
H	0.891139	1.009910	-4.243180
H	-3.499792	-4.669444	-0.089748
H	6.397569	2.282396	1.428578

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	1.733495
O2	C10	1.405045
O2	C23	1.411109
O3	C15	1.350488
O3	C25	1.414690
O4	C11	1.227629
O5	C24	1.411060
O5	C16	1.358197
N6	C8	1.447352
N6	C11	1.331788
N6	H35	1.008836
C7	C8	1.528867
C7	H30	1.093096
C7	H31	1.091964
C7	C9	1.504685
C8	H32	1.087616
C8	H33	1.090296
C9	C14	1.384850
C9	C13	1.396033
C10	C11	1.529652
C10	C12	1.516109
C10	H34	1.097737
C12	C18	1.391112
C12	C19	1.389848
C13	C15	1.385513
C13	H36	1.082609
C14	C17	1.392525
C14	H37	1.082845
C15	C16	1.404743
C16	C17	1.383897
C17	H38	1.081707
C18	H39	1.082191
C18	C20	1.386249
C19	H40	1.081312
C19	C21	1.387162
C20	C22	1.385446
C20	H41	1.081484
C21	C22	1.384462
C21	H42	1.081479
C23	H43	1.095810
C23	C26	1.461851
C23	H44	1.090920
C24	H45	1.095190
C24	H46	1.090376
C24	C27	1.461338
C25	H48	1.093117
C25	H47	1.087520
C25	H49	1.093036
C26	C28	1.201503
C27	C29	1.201005
C28	H50	1.067203
C29	H51	1.067091

Solvation input


CPCM Dielectric	-0.06216792Eh
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	-1705.51770112	Eh
Nuclear Repulsion	3044.35387462	Eh
Electronic Energy	-4749.87157574	Eh
One Electron Energy	-8389.66264186	Eh
Two Electron Energy	3639.79106611	Eh
Potential Energy	-3404.95764470	Eh
Kinetic Energy	1699.43994358	Eh
Virial Ratio	2.00357633
Dispersion correction	-0.034818297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.82321	10.21411	-2.60910
y	16.74946	-16.12178	0.62768
z	-4.85369	3.62569	-1.22801
μ [Debye]			7.50127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51770112	Eh
Final Single Point Energy	-1705.55251942
CPCM Dielectric	-0.06216792	Eh
Nuclear Repulsion	3044.35387462	Eh
Dispersion correction	-0.034818297	Eh

Report data

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