metalaxyl_CONF87_octanol

Title:	metalaxyl_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380466
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metalaxyl_CONF87_octanol
O	-2.520573	-0.500604	1.140939
O	-0.344014	3.180572	-1.213661
O	-1.719822	0.960477	-1.249418
O	-3.371994	-1.648107	-0.572779
N	-0.138596	-0.281149	-0.242785
C	-0.987522	-1.463903	-0.387925
C	1.229846	-0.418000	0.140719
C	1.619718	-0.166286	1.457517
C	2.155657	-0.823541	-0.832190
C	-0.482618	-2.640955	0.438357
C	-0.608357	0.882515	-0.757716
C	-2.427343	-1.187015	0.016678
C	2.965973	-0.322106	1.787085
C	3.486660	-0.968356	-0.463939
C	0.661618	0.277455	2.521860
C	1.729268	-1.113675	-2.240260
C	3.890594	-0.719728	0.839840
C	0.318646	2.080139	-0.676318
C	-3.830208	-0.196546	1.616981
C	0.449131	4.341665	-1.184255
H	-1.028086	-1.765846	-1.438698
H	0.500404	-2.971967	0.107007
H	-0.425569	-2.403840	1.500448
H	-1.162484	-3.483905	0.314607
H	3.286065	-0.129607	2.804262
H	4.213663	-1.278346	-1.204519
H	0.740986	-0.364323	3.400632
H	0.894268	1.291803	2.852693
H	-0.374054	0.265098	2.196091
H	2.593634	-1.175635	-2.900109
H	1.205744	-2.070121	-2.312323
H	1.063006	-0.352352	-2.648494
H	4.931194	-0.836075	1.114441
H	0.606716	2.251195	0.371724
H	1.251888	1.863309	-1.217872
H	-3.690849	0.378542	2.528182
H	-4.395103	-1.100323	1.846331
H	-4.384963	0.404410	0.895983
H	-0.132880	5.152495	-1.621329
H	1.372174	4.227664	-1.765237
H	0.726402	4.628584	-0.162750

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C19	1.426258
O1	C12	1.320536
O2	C20	1.406443
O2	C18	1.392411
O3	C11	1.217868
O4	C12	1.205168
N5	C6	1.463095
N5	C11	1.356445
N5	C7	1.427738
C6	H21	1.094047
C6	C12	1.521005
C6	C10	1.524179
C7	C9	1.402905
C7	C8	1.396179
C8	C13	1.394739
C8	C15	1.499229
C9	C14	1.388578
C9	C16	1.499549
C10	H22	1.088896
C10	H24	1.089998
C10	H23	1.089732
C11	C18	1.516662
C13	H25	1.083588
C13	C17	1.382136
C14	C17	1.387378
C14	H26	1.083091
C15	H28	1.092007
C15	H27	1.091063
C15	H29	1.085769
C16	H32	1.090950
C16	H31	1.092730
C16	H30	1.089205
C17	H33	1.082493
C18	H35	1.100562
C18	H34	1.100289
C19	H38	1.090293
C19	H36	1.086478
C19	H37	1.090193
C20	H39	1.089594
C20	H41	1.096665
C20	H40	1.096606

Solvation input


CPCM Dielectric	-0.03674938Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-940.01209033	Eh
Nuclear Repulsion	1707.47841272	Eh
Electronic Energy	-2647.49050305	Eh
One Electron Energy	-4673.25320166	Eh
Two Electron Energy	2025.76269861	Eh
Potential Energy	-1875.92209053	Eh
Kinetic Energy	935.91000020	Eh
Virial Ratio	2.00438300
Dispersion correction	-0.022676871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.13655	-4.21719	2.91937
y	2.31719	-2.34819	-0.03099
z	4.46220	-2.68337	1.77884
μ [Debye]			8.68980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.01209033	Eh
Final Single Point Energy	-940.0347672
CPCM Dielectric	-0.03674938	Eh
Nuclear Repulsion	1707.47841272	Eh
Dispersion correction	-0.022676871	Eh

Report data

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