mandipropamid_CONF11_water

Title:	mandipropamid_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398775
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_CONF11_water
Cl	2.478056	-3.070549	0.784393
O	-3.473349	-0.588201	-1.083877
O	1.853789	0.937666	1.963267
O	-2.608793	1.269621	1.768552
O	3.348696	0.179166	0.031742
N	-2.729767	1.856789	-0.420018
C	-1.066516	3.554631	-1.072263
C	-2.332337	3.241651	-0.281450
C	0.102965	2.645560	-0.797576
C	-2.928871	-0.486649	0.207133
C	-2.753480	0.982102	0.583190
C	-1.571458	-1.146380	0.332949
C	0.425866	2.244141	0.502972
C	0.898060	2.199564	-1.838531
C	1.503903	1.411355	0.747383
C	2.317426	0.988542	-0.319454
C	2.007547	1.388051	-1.604719
C	-0.690444	-1.189418	-0.742120
C	-1.172112	-1.674398	1.555181
C	0.558252	-1.778522	-0.609608
C	0.080201	-2.249386	1.707899
C	0.932514	-2.303650	0.616864
C	-3.918403	-1.880242	-1.442184
C	4.151733	-0.373404	-0.988747
C	1.016302	1.240469	3.062407
C	-5.064904	-2.313751	-0.645985
C	5.080861	0.603151	-1.552915
C	-5.999868	-2.670206	0.019237
C	5.859745	1.400368	-2.000762
H	-0.798389	4.592478	-0.853654
H	-1.292643	3.522135	-2.140636
H	-2.198756	3.459561	0.775250
H	-3.136395	3.889944	-0.633231
H	-3.607243	-0.918694	0.954050
H	-2.835405	1.503972	-1.359801
H	-0.181611	2.586836	1.329772
H	0.666526	2.485982	-2.856899
H	2.604061	1.072848	-2.450162
H	-0.968623	-0.774064	-1.702264
H	-1.846563	-1.650480	2.401842
H	1.229068	-1.822838	-1.456986
H	0.376458	-2.660870	2.662969
H	-4.198896	-1.829140	-2.495121
H	-3.117553	-2.623118	-1.358747
H	4.716301	-1.181100	-0.522242
H	3.545190	-0.821824	-1.782241
H	1.436845	0.723800	3.921986
H	0.992506	2.312152	3.275433
H	-0.006484	0.888697	2.906101
H	-6.834136	-2.975673	0.611200
H	6.562160	2.100969	-2.393396

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	1.733465
O2	C10	1.404805
O2	C23	1.412737
O3	C25	1.414632
O3	C15	1.350991
O4	C11	1.228285
O5	C24	1.411241
O5	C16	1.357183
N6	C8	1.447410
N6	H35	1.009372
N6	C11	1.331190
C7	C8	1.525006
C7	H31	1.092525
C7	H30	1.093987
C7	C9	1.506502
C8	H32	1.087172
C8	H33	1.091120
C9	C13	1.398866
C9	C14	1.383718
C10	C11	1.526241
C10	H34	1.097605
C10	C12	1.514478
C12	C19	1.390011
C12	C18	1.390615
C13	C15	1.383992
C13	H36	1.081696
C14	H37	1.082920
C14	C17	1.394340
C15	C16	1.406674
C16	C17	1.381137
C17	H38	1.081645
C18	H39	1.082487
C18	C20	1.387027
C19	H40	1.082724
C19	C21	1.386442
C20	H41	1.081669
C20	C22	1.385664
C21	C22	1.385547
C21	H42	1.081317
C23	H44	1.095531
C23	H43	1.090855
C23	C26	1.461618
C24	C27	1.461241
C24	H45	1.090292
C24	H46	1.094809
C25	H49	1.092825
C25	H48	1.092909
C25	H47	1.087511
C26	C28	1.201557
C27	C29	1.201159
C28	H50	1.067583
C29	H51	1.066954

Solvation input


CPCM Dielectric	-0.05643958Eh
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	-1705.51962427	Eh
Nuclear Repulsion	3022.44135471	Eh
Electronic Energy	-4727.96097898	Eh
One Electron Energy	-8344.87910292	Eh
Two Electron Energy	3616.91812394	Eh
Potential Energy	-3404.94751582	Eh
Kinetic Energy	1699.42789155	Eh
Virial Ratio	2.00358458
Dispersion correction	-0.034749532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.50023	10.31420	-1.18602
y	15.11994	-15.05219	0.06775
z	-4.30722	2.04794	-2.25929
μ [Debye]			6.48812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51962427	Eh
Final Single Point Energy	-1705.5543738
CPCM Dielectric	-0.05643958	Eh
Nuclear Repulsion	3022.44135471	Eh
Dispersion correction	-0.034749532	Eh

Report data

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