mandipropamid_CONF88_water

Title:	mandipropamid_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398724
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_CONF88_water
Cl	2.745400	-2.902534	-1.397853
O	-3.525638	-0.947328	-0.471926
O	2.541938	0.514158	-1.879370
O	-1.905591	1.082284	1.928526
O	3.483947	0.738507	0.499518
N	-2.678344	1.622244	-0.137605
C	-1.256010	3.510234	-0.883872
C	-2.464424	3.051921	-0.070055
C	0.021308	2.819729	-0.491769
C	-2.537016	-0.721374	0.499053
C	-2.354426	0.765671	0.830677
C	-1.216829	-1.268211	0.003003
C	0.673840	1.983704	-1.399745
C	0.564175	2.975429	0.772722
C	1.837697	1.314256	-1.053551
C	2.355090	1.454276	0.245533
C	1.719529	2.293461	1.143435
C	-0.163657	-1.438005	0.898097
C	-1.021479	-1.599483	-1.333095
C	1.058917	-1.934281	0.474929
C	0.194751	-2.107544	-1.766589
C	1.226784	-2.268099	-0.859239
C	-4.850975	-0.894391	0.016522
C	4.036851	0.785242	1.798496
C	2.115893	0.397756	-3.222245
C	-5.187386	-2.065691	0.823179
C	3.222670	0.071895	2.779728
C	-5.463487	-3.025986	1.490016
C	2.556073	-0.533091	3.575540
H	-1.164730	4.591369	-0.750739
H	-1.453132	3.344216	-1.945113
H	-2.354352	3.339177	0.973811
H	-3.357842	3.554777	-0.441710
H	-2.787946	-1.221468	1.443320
H	-3.008129	1.243978	-1.013786
H	0.257021	1.871443	-2.392572
H	0.089971	3.628722	1.494719
H	2.105007	2.437000	2.143764
H	-0.291092	-1.194816	1.945479
H	-1.812919	-1.479273	-2.059043
H	1.863900	-2.067834	1.184332
H	0.328241	-2.372910	-2.806443
H	-5.037560	0.012378	0.602110
H	-5.503814	-0.848935	-0.856424
H	5.013618	0.306281	1.721768
H	4.211894	1.814285	2.128227
H	2.151150	1.358947	-3.742218
H	2.805564	-0.289137	-3.706932
H	1.105173	-0.008193	-3.302871
H	-5.710761	-3.882263	2.076618
H	1.962854	-1.066466	4.284776

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	1.731706
O2	C10	1.404005
O2	C23	1.413472
O3	C25	1.413640
O3	C15	1.348365
O4	C11	1.227587
O5	C24	1.412526
O5	C16	1.360570
N6	C11	1.332745
N6	C8	1.447170
N6	H35	1.009721
C7	H30	1.093119
C7	C9	1.504022
C7	H31	1.092086
C7	C8	1.527290
C8	H32	1.088250
C8	H33	1.090499
C9	C13	1.396122
C9	C14	1.384877
C10	C11	1.534476
C10	C12	1.512610
C10	H34	1.097588
C12	C19	1.390346
C12	C18	1.392550
C13	H36	1.082611
C13	C15	1.386569
C14	H37	1.083024
C14	C17	1.391888
C15	C16	1.405319
C16	C17	1.383617
C17	H38	1.081598
C18	H39	1.082769
C18	C20	1.385658
C19	H40	1.080661
C19	C21	1.387537
C20	H41	1.081243
C20	C22	1.385503
C21	C22	1.383530
C21	H42	1.081450
C23	C26	1.461442
C23	H44	1.091009
C23	H43	1.095426
C24	H46	1.094665
C24	H45	1.090580
C24	C27	1.461017
C25	H47	1.093391
C25	H48	1.087377
C25	H49	1.092177
C26	C28	1.201278
C27	C29	1.201531
C28	H50	1.066985
C29	H51	1.067433

Solvation input


CPCM Dielectric	-0.06347967Eh
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	-1705.51953433	Eh
Nuclear Repulsion	3029.24901683	Eh
Electronic Energy	-4734.76855117	Eh
One Electron Energy	-8359.62145985	Eh
Two Electron Energy	3624.85290869	Eh
Potential Energy	-3404.94280769	Eh
Kinetic Energy	1699.42327336	Eh
Virial Ratio	2.00358725
Dispersion correction	-0.034440825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.59683	11.52058	-2.07625
y	16.28038	-15.11300	1.16738
z	-0.86147	-0.59925	-1.46072
μ [Debye]			7.10217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51953433	Eh
Final Single Point Energy	-1705.55397516
CPCM Dielectric	-0.06347967	Eh
Nuclear Repulsion	3029.24901683	Eh
Dispersion correction	-0.034440825	Eh

Report data

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