mandipropamid_CONF197_water

Title:	mandipropamid_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398756
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_CONF197_water
Cl	-2.786841	-5.780331	-2.114260
O	-1.124001	-0.227379	1.266693
O	1.768663	2.524169	2.840144
O	-0.523407	0.487842	-2.130869
O	3.622627	2.165092	1.083995
N	-1.932497	1.433139	-0.623200
C	-1.501617	3.857132	-0.598232
C	-2.153013	2.678237	-1.329900
C	-0.097958	3.527147	-0.175520
C	-0.657500	-0.561818	-0.015549
C	-1.036025	0.526296	-1.016356
C	-1.189733	-1.886288	-0.511750
C	0.171406	3.239109	1.163069
C	0.920718	3.390799	-1.104309
C	1.426304	2.810672	1.566895
C	2.435911	2.636296	0.608183
C	2.179682	2.943864	-0.716356
C	-0.382362	-2.716173	-1.278222
C	-2.499790	-2.271875	-0.246810
C	-0.865996	-3.915587	-1.779220
C	-2.995549	-3.470561	-0.734411
C	-2.172362	-4.281089	-1.500845
C	-0.605967	-1.029409	2.308104
C	4.484580	1.505010	0.176965
C	0.748941	2.528264	3.820168
C	0.838207	-0.873692	2.469383
C	3.854803	0.334306	-0.425831
C	2.025335	-0.733756	2.594163
C	3.309078	-0.624008	-0.902735
H	-2.098731	4.114354	0.279176
H	-1.525585	4.723256	-1.263063
H	-3.223853	2.853974	-1.436099
H	-1.745239	2.581281	-2.333056
H	0.441339	-0.592106	-0.030107
H	-2.216492	1.412308	0.345832
H	-0.626428	3.346382	1.887191
H	0.739279	3.609150	-2.149447
H	2.947397	2.832433	-1.470733
H	0.642768	-2.434109	-1.483871
H	-3.150299	-1.645178	0.349499
H	-0.227315	-4.555186	-2.372725
H	-4.013957	-3.764334	-0.520194
H	-1.116845	-0.720371	3.221043
H	-0.838443	-2.088914	2.153727
H	4.851361	2.179330	-0.603103
H	5.352123	1.199669	0.762194
H	0.334546	3.527822	3.973374
H	-0.064758	1.843560	3.566847
H	1.210115	2.196140	4.747128
H	3.079313	-0.633232	2.727828
H	2.836218	-1.483806	-1.323020

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	1.732509
O2	C10	1.404855
O2	C23	1.412851
O3	C15	1.349243
O3	C25	1.414318
O4	C11	1.227353
O5	C24	1.414699
O5	C16	1.362617
N6	H35	1.010005
N6	C8	1.448558
N6	C11	1.334390
C7	H30	1.092041
C7	H31	1.092129
C7	C8	1.532791
C7	C9	1.502609
C8	H32	1.090349
C8	H33	1.087199
C9	C13	1.395472
C9	C14	1.385258
C10	C11	1.526069
C10	C12	1.511194
C10	H34	1.099353
C12	C19	1.391086
C12	C18	1.388537
C13	C15	1.386147
C13	H36	1.082774
C14	C17	1.391132
C14	H37	1.083010
C15	C16	1.403154
C16	C17	1.383711
C17	H38	1.082076
C18	C20	1.386901
C18	H39	1.082933
C19	H40	1.082356
C19	C21	1.385778
C20	H41	1.081318
C20	C22	1.384802
C21	C22	1.386367
C21	H42	1.081363
C23	H43	1.090852
C23	H44	1.095641
C23	C26	1.461471
C24	H45	1.094414
C24	H46	1.090118
C24	C27	1.459633
C25	H49	1.087310
C25	H47	1.092846
C25	H48	1.093205
C26	C28	1.201842
C27	C29	1.201507
C28	H50	1.067165
C29	H51	1.067468

Solvation input


CPCM Dielectric	-0.06302118Eh
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	-1705.51882081	Eh
Nuclear Repulsion	2955.97813148	Eh
Electronic Energy	-4661.49695229	Eh
One Electron Energy	-8212.04588032	Eh
Two Electron Energy	3550.54892804	Eh
Potential Energy	-3404.97456173	Eh
Kinetic Energy	1699.45574092	Eh
Virial Ratio	2.00356766
Dispersion correction	-0.033346056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.77816	-5.79066	-1.01250
y	24.99011	-24.11517	0.87493
z	11.21598	-9.31319	1.90279
μ [Debye]			5.91277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51882081	Eh
Final Single Point Energy	-1705.55216687
CPCM Dielectric	-0.06302118	Eh
Nuclear Repulsion	2955.97813148	Eh
Dispersion correction	-0.033346056	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License