mandipropamid_CONF95_water

Title:	mandipropamid_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398721
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_CONF95_water
Cl	2.566017	-3.613991	0.615425
O	-3.159675	-0.363163	-0.663907
O	1.491509	0.505616	-2.672141
O	-1.723258	1.071990	2.226831
O	3.013596	0.135619	-0.635570
N	-2.689116	1.981543	0.388994
C	-1.239136	3.856431	-0.298125
C	-2.326791	3.357998	0.654756
C	-0.062657	2.922135	-0.361533
C	-2.556561	-0.446711	0.601644
C	-2.273928	0.958912	1.136210
C	-1.273687	-1.251221	0.586294
C	0.170524	2.178092	-1.519262
C	0.765741	2.724435	0.729783
C	1.209362	1.264472	-1.590594
C	2.037636	1.068307	-0.473067
C	1.805939	1.799592	0.678816
C	-0.538739	-1.417734	-0.581639
C	-0.806348	-1.828629	1.762835
C	0.639671	-2.150948	-0.580944
C	0.379305	-2.545572	1.784432
C	1.090980	-2.701965	0.605635
C	-3.814593	-1.540399	-1.090955
C	3.851664	-0.167226	0.460059
C	0.634113	0.606976	-3.794131
C	-5.012836	-1.825142	-0.304654
C	4.813309	0.897147	0.737216
C	-5.991100	-2.058661	0.352855
C	5.613699	1.762792	0.967543
H	-0.933519	4.851034	0.035218
H	-1.663705	3.977763	-1.296937
H	-1.995384	3.436130	1.687402
H	-3.212870	3.986141	0.557582
H	-3.245015	-0.899380	1.330399
H	-3.062603	1.774128	-0.525364
H	-0.483702	2.325703	-2.368913
H	0.607438	3.282293	1.644409
H	2.423041	1.670907	1.557692
H	-0.878079	-0.989497	-1.515729
H	-1.373015	-1.730588	2.679651
H	1.193749	-2.288782	-1.498955
H	0.732518	-2.985305	2.707226
H	-4.087070	-1.382006	-2.135177
H	-3.146702	-2.408029	-1.062945
H	3.272166	-0.396839	1.360559
H	4.386981	-1.075786	0.183447
H	1.008983	-0.097504	-4.532832
H	-0.396638	0.340788	-3.545919
H	0.646224	1.609558	-4.229232
H	-6.863693	-2.274400	0.928205
H	6.315420	2.540616	1.170960

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	1.734250
O2	C10	1.404402
O2	C23	1.413213
O3	C25	1.415720
O3	C15	1.351005
O4	C11	1.226979
O5	C24	1.412259
O5	C16	1.359710
N6	C11	1.332849
N6	C8	1.447942
N6	H35	1.009239
C7	H30	1.092591
C7	H31	1.092065
C7	C8	1.529513
C7	C9	1.503673
C8	H33	1.090478
C8	H32	1.087333
C9	C14	1.384305
C9	C13	1.395819
C10	C11	1.530169
C10	H34	1.099983
C10	C12	1.514344
C12	C19	1.391422
C12	C18	1.389943
C13	C15	1.385270
C13	H36	1.082454
C14	H37	1.082962
C14	C17	1.392819
C15	C16	1.404772
C16	C17	1.383942
C17	H38	1.081572
C18	H39	1.082157
C18	C20	1.387895
C19	H40	1.082255
C19	C21	1.385730
C20	H41	1.081085
C20	C22	1.383933
C21	C22	1.385822
C21	H42	1.081514
C23	H44	1.095283
C23	H43	1.090748
C23	C26	1.461210
C24	H45	1.095190
C24	H46	1.090211
C24	C27	1.460982
C25	H48	1.093121
C25	H49	1.092991
C25	H47	1.087428
C26	C28	1.201603
C27	C29	1.201256
C28	H50	1.067235
C29	H51	1.067146

Solvation input


CPCM Dielectric	-0.05886077Eh
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	-1705.51899183	Eh
Nuclear Repulsion	3011.81772494	Eh
Electronic Energy	-4717.33671677	Eh
One Electron Energy	-8323.79352071	Eh
Two Electron Energy	3606.45680393	Eh
Potential Energy	-3404.94464359	Eh
Kinetic Energy	1699.42565176	Eh
Virial Ratio	2.00358553
Dispersion correction	-0.033516104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.63851	11.47753	-2.16098
y	17.31807	-16.77338	0.54469
z	-7.19984	5.52245	-1.67739
μ [Debye]			7.08984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51899183	Eh
Final Single Point Energy	-1705.55250794
CPCM Dielectric	-0.05886077	Eh
Nuclear Repulsion	3011.81772494	Eh
Dispersion correction	-0.033516104	Eh

Report data

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