mandipropamid_CONF69_octanol

Title:	mandipropamid_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398792
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_CONF69_octanol
Cl	3.097197	-2.597468	1.001790
O	-3.189317	-1.265405	-0.673894
O	1.911671	1.227174	1.943725
O	-2.645832	0.913892	2.077655
O	3.394985	0.660279	-0.065223
N	-2.818297	1.355748	-0.142765
C	-1.536815	3.306501	-0.938520
C	-2.685965	2.793578	-0.074280
C	-0.223199	2.600078	-0.727249
C	-2.678132	-0.956060	0.594870
C	-2.732090	0.545069	0.913288
C	-1.232406	-1.384112	0.671493
C	0.224985	2.267473	0.555554
C	0.574214	2.268143	-1.807255
C	1.426403	1.607873	0.746792
C	2.234986	1.292047	-0.362581
C	1.801760	1.629742	-1.629985
C	-0.433101	-1.456660	-0.463856
C	-0.668721	-1.668381	1.911062
C	0.899632	-1.829129	-0.367541
C	0.665111	-2.027617	2.022544
C	1.439250	-2.111901	0.876180
C	-4.601271	-1.341866	-0.702970
C	4.365096	0.498504	-1.073512
C	1.146805	1.507854	3.097214
C	-5.031805	-1.433067	-2.089483
C	4.044477	-0.553739	-2.035791
C	-5.401540	-1.502381	-3.229415
C	3.810218	-1.421549	-2.831966
H	-1.432421	4.377127	-0.737105
H	-1.812936	3.227074	-1.992841
H	-2.545548	3.072810	0.967841
H	-3.613913	3.267727	-0.401672
H	-3.243378	-1.468305	1.384395
H	-2.859122	0.933936	-1.059370
H	-0.381173	2.528127	1.412916
H	0.249567	2.504669	-2.813349
H	2.392257	1.393177	-2.505218
H	-0.834280	-1.232480	-1.443109
H	-1.274217	-1.619387	2.807353
H	1.508023	-1.893862	-1.259216
H	1.088068	-2.247539	2.993582
H	-4.953162	-2.218684	-0.146111
H	-5.068651	-0.463787	-0.241009
H	4.547963	1.438678	-1.606007
H	5.290275	0.239813	-0.556089
H	1.691044	1.082921	3.938194
H	1.035232	2.583639	3.261924
H	0.153404	1.052969	3.058327
H	-5.727550	-1.563731	-4.243551
H	3.598591	-2.193142	-3.537798

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	1.732149
O2	C10	1.402415
O2	C23	1.414322
O3	C15	1.346501
O3	C25	1.412210
O4	C11	1.224427
O5	C24	1.408522
O5	C16	1.353939
N6	C8	1.445530
N6	C11	1.334121
N6	H35	1.009830
C7	C9	1.506405
C7	H31	1.092769
C7	H30	1.094398
C7	C8	1.526613
C8	H32	1.087981
C8	H33	1.092287
C9	C13	1.398956
C9	C14	1.382918
C10	C11	1.535477
C10	H34	1.097838
C10	C12	1.509710
C12	C18	1.390384
C12	C19	1.391072
C13	C15	1.383853
C13	H36	1.081868
C14	H37	1.083312
C14	C17	1.394937
C15	C16	1.408638
C16	C17	1.381317
C17	H38	1.081981
C18	H39	1.081729
C18	C20	1.387151
C19	H40	1.082757
C19	C21	1.385852
C20	C22	1.384915
C20	H41	1.081395
C21	C22	1.385837
C21	H42	1.081745
C23	C26	1.454681
C23	H43	1.096690
C23	H44	1.096756
C24	C27	1.461504
C24	H46	1.091148
C24	H45	1.095864
C25	H49	1.093288
C25	H48	1.094025
C25	H47	1.088123
C26	C28	1.200397
C27	C29	1.200777
C28	H50	1.067014
C29	H51	1.066930

Solvation input


CPCM Dielectric	-0.04661052Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.52665310	Eh
Nuclear Repulsion	3034.91444055	Eh
Electronic Energy	-4740.44109365	Eh
One Electron Energy	-8370.05385281	Eh
Two Electron Energy	3629.61275916	Eh
Potential Energy	-3404.96052078	Eh
Kinetic Energy	1699.43386768	Eh
Virial Ratio	2.00358519
Dispersion correction	-0.034937552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.35668	13.83813	-1.51855
y	15.71611	-14.88186	0.83425
z	-3.84056	2.32942	-1.51114
μ [Debye]			5.84365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5266531	Eh
Final Single Point Energy	-1705.56159065
CPCM Dielectric	-0.04661052	Eh
Nuclear Repulsion	3034.91444055	Eh
Dispersion correction	-0.034937552	Eh

Report data

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