mandipropamid_CONF59_water

Title:	mandipropamid_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398730
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_CONF59_water
Cl	3.097719	-2.584441	0.872763
O	-3.246831	-1.290743	-0.581437
O	1.913257	1.270982	1.963836
O	-2.633282	0.983723	2.078059
O	3.449713	0.710789	-0.008194
N	-2.843632	1.360808	-0.151652
C	-1.516328	3.245132	-1.025200
C	-2.670692	2.797677	-0.135520
C	-0.202610	2.552610	-0.771230
C	-2.683314	-0.928743	0.652785
C	-2.736912	0.580526	0.922368
C	-1.230896	-1.340265	0.682384
C	0.228370	2.252130	0.525193
C	0.620014	2.213793	-1.830870
C	1.439709	1.620683	0.748221
C	2.275443	1.304572	-0.339127
C	1.857455	1.606322	-1.620926
C	-0.622912	-1.607889	1.904268
C	-0.471667	-1.422861	-0.480107
C	0.713251	-1.969880	1.972126
C	0.862148	-1.800656	-0.427775
C	1.443826	-2.075782	0.799303
C	-4.659865	-1.379431	-0.535670
C	4.428443	0.531435	-1.009267
C	1.119933	1.563922	3.097962
C	-5.160204	-1.541638	-1.891720
C	4.124377	-0.552933	-1.940254
C	-5.591920	-1.667264	-3.004909
C	3.897636	-1.440263	-2.717849
H	-1.406893	4.325306	-0.890310
H	-1.791645	3.101003	-2.072559
H	-2.518272	3.114815	0.893605
H	-3.585982	3.283612	-0.478029
H	-3.207441	-1.418939	1.482937
H	-2.887914	0.911034	-1.055345
H	-0.394935	2.520290	1.367565
H	0.308108	2.425350	-2.846194
H	2.469564	1.369333	-2.480712
H	-1.197002	-1.548745	2.820221
H	-0.906155	-1.205431	-1.446519
H	1.169701	-2.180885	2.929591
H	1.436802	-1.878799	-1.340530
H	-4.972773	-2.230209	0.080553
H	-5.110975	-0.483718	-0.093625
H	4.602358	1.459244	-1.565243
H	5.352937	0.297143	-0.479841
H	1.659347	1.177369	3.959772
H	0.976916	2.640110	3.227377
H	0.140405	1.080798	3.051709
H	-5.974215	-1.781861	-3.994695
H	3.685965	-2.226637	-3.407456

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	1.731904
O2	C10	1.404243
O2	C23	1.416554
O3	C15	1.350651
O3	C25	1.414715
O4	C11	1.228385
O5	C24	1.411463
O5	C16	1.356836
N6	C8	1.447329
N6	H35	1.010405
N6	C11	1.331821
C7	C9	1.506633
C7	C8	1.524566
C7	H31	1.092490
C7	H30	1.094051
C8	H32	1.087615
C8	H33	1.091422
C9	C13	1.398837
C9	C14	1.383598
C10	C11	1.534093
C10	C12	1.509882
C10	H34	1.097339
C12	C19	1.390912
C12	C18	1.390780
C13	C15	1.384128
C13	H36	1.081670
C14	H37	1.083016
C14	C17	1.394402
C15	C16	1.407375
C16	C17	1.381584
C17	H38	1.081699
C18	H39	1.082611
C18	C20	1.385992
C19	H40	1.081669
C19	C21	1.387274
C20	C22	1.385810
C20	H41	1.081485
C21	C22	1.385555
C21	H42	1.081414
C23	C26	1.454483
C23	H43	1.096114
C23	H44	1.095995
C24	C27	1.461180
C24	H46	1.090813
C24	H45	1.095530
C25	H49	1.093171
C25	H48	1.093336
C25	H47	1.087707
C26	C28	1.200563
C27	C29	1.201424
C28	H50	1.067220
C29	H51	1.067121

Solvation input


CPCM Dielectric	-0.05694800Eh
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	-1705.51837905	Eh
Nuclear Repulsion	3035.01487415	Eh
Electronic Energy	-4740.53325320	Eh
One Electron Energy	-8370.55779257	Eh
Two Electron Energy	3630.02453938	Eh
Potential Energy	-3404.93503795	Eh
Kinetic Energy	1699.41665890	Eh
Virial Ratio	2.00359048
Dispersion correction	-0.035089588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.34588	13.71906	-1.62681
y	15.57570	-14.72721	0.84849
z	-3.52660	1.86407	-1.66253
μ [Debye]			6.29343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51837905	Eh
Final Single Point Energy	-1705.55346864
CPCM Dielectric	-0.056948	Eh
Nuclear Repulsion	3035.01487415	Eh
Dispersion correction	-0.035089588	Eh

Report data

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