metalaxyl_CONF3_octanol

Title:	metalaxyl_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380473
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_CONF3_octanol
O	-3.384749	-1.369680	-0.151636
O	0.724818	2.729238	-0.320312
O	-1.675352	0.797935	-1.612050
O	-2.473357	0.098030	1.260588
N	-0.104585	-0.169601	-0.333923
C	-1.036929	-1.275866	-0.115396
C	1.276479	-0.306014	0.006620
C	1.756933	0.172273	1.225697
C	2.117447	-0.958299	-0.907235
C	-0.519822	-2.292975	0.893684
C	-0.543333	0.819499	-1.150655
C	-2.363630	-0.737109	0.399467
C	3.112681	0.003359	1.508689
C	3.461281	-1.104922	-0.589545
C	0.889433	0.846851	2.243462
C	1.586975	-1.499444	-2.201713
C	3.958162	-0.623852	0.613301
C	0.405782	1.974819	-1.454270
C	-4.693182	-1.028861	0.305037
C	-0.373415	3.441699	0.202142
H	-1.220418	-1.790763	-1.063022
H	-0.314010	-1.843502	1.864473
H	-1.269399	-3.072145	1.034560
H	0.386349	-2.781433	0.538500
H	3.504171	0.370892	2.450083
H	4.123752	-1.602698	-1.286953
H	1.209352	1.877765	2.399848
H	-0.160415	0.860196	1.967610
H	0.973420	0.342524	3.207692
H	0.881367	-2.317946	-2.043377
H	1.070329	-0.745025	-2.798022
H	2.396515	-1.892807	-2.814986
H	5.007270	-0.743709	0.851981
H	1.344606	1.606354	-1.873927
H	-0.078966	2.586908	-2.224803
H	-5.382012	-1.611660	-0.299225
H	-4.902618	0.030905	0.165734
H	-4.831720	-1.286583	1.355217
H	-1.148170	2.789364	0.619812
H	-0.841701	4.080898	-0.555780
H	-0.002147	4.078492	1.004016

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	C12	1.321569
O1	C19	1.427132
O2	C18	1.398854
O2	C20	1.409494
O3	C11	1.222627
O4	C12	1.204586
N5	C11	1.355681
N5	C6	1.463162
N5	C7	1.428956
C6	C12	1.521670
C6	H21	1.093975
C6	C10	1.523205
C7	C8	1.394899
C7	C9	1.402795
C8	C13	1.395231
C8	C15	1.497818
C9	C14	1.388638
C9	C16	1.499971
C10	H22	1.089411
C10	H23	1.090329
C10	H24	1.088987
C11	C18	1.525702
C13	H25	1.083775
C13	C17	1.382010
C14	C17	1.387500
C14	H26	1.083064
C15	H27	1.090683
C15	H29	1.091393
C15	H28	1.085566
C16	H32	1.089125
C16	H31	1.091630
C16	H30	1.092199
C17	H33	1.082572
C18	H34	1.092369
C18	H35	1.096975
C19	H36	1.085944
C19	H38	1.090180
C19	H37	1.089207
C20	H41	1.089196
C20	H39	1.095552
C20	H40	1.096500

Solvation input


CPCM Dielectric	-0.02764472Eh
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	-940.01071063	Eh
Nuclear Repulsion	1731.84430067	Eh
Electronic Energy	-2671.85501130	Eh
One Electron Energy	-4722.63066615	Eh
Two Electron Energy	2050.77565485	Eh
Potential Energy	-1875.92096988	Eh
Kinetic Energy	935.91025925	Eh
Virial Ratio	2.00438124
Dispersion correction	-0.024471428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67795	0.06153	0.73948
y	-1.09199	-0.09679	-1.18878
z	2.58346	-2.53065	0.05281
μ [Debye]			3.56108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.01071063	Eh
Final Single Point Energy	-940.03518205
CPCM Dielectric	-0.02764472	Eh
Nuclear Repulsion	1731.84430067	Eh
Dispersion correction	-0.024471428	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License