metalaxyl_CONF9_octanol

Title:	metalaxyl_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380465
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_CONF9_octanol
O	-2.493655	-0.080743	0.928329
O	0.519873	2.656357	-0.377338
O	-1.658933	0.569311	-1.825416
O	-3.363504	-1.694712	-0.341241
N	-0.117146	-0.285927	-0.435458
C	-0.979483	-1.458202	-0.273022
C	1.249330	-0.337079	-0.017673
C	1.629572	0.153184	1.231700
C	2.179829	-0.925718	-0.887064
C	-0.474440	-2.416752	0.798736
C	-0.565018	0.667684	-1.288800
C	-2.412028	-1.075940	0.063788
C	2.973099	0.054976	1.594821
C	3.508843	-0.999256	-0.491366
C	0.670709	0.777543	2.198055
C	1.760521	-1.471630	-2.219911
C	3.905014	-0.509562	0.744790
C	0.318226	1.888251	-1.529379
C	-3.796899	0.337880	1.327653
C	-0.650547	3.298163	0.076093
H	-1.039719	-2.004182	-1.219375
H	-1.164878	-3.256296	0.879280
H	0.499565	-2.827522	0.537357
H	-0.399664	-1.945364	1.778152
H	3.285775	0.429574	2.562502
H	4.239109	-1.447699	-1.153736
H	0.902254	1.834839	2.337598
H	-0.364101	0.704106	1.878810
H	0.754575	0.304099	3.178110
H	1.048616	-2.293767	-2.122091
H	1.292184	-0.718135	-2.856524
H	2.619976	-1.859301	-2.764904
H	4.942556	-0.577883	1.046169
H	1.303011	1.586659	-1.894065
H	-0.160303	2.471288	-2.325832
H	-3.648380	1.155615	2.027481
H	-4.341309	-0.464240	1.826428
H	-4.377205	0.695035	0.476699
H	-0.368186	3.959837	0.894047
H	-1.403857	2.597267	0.452034
H	-1.114716	3.903647	-0.711504

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	1.425886
O1	C12	1.320799
O2	C18	1.399231
O2	C20	1.409751
O3	C11	1.222409
O4	C12	1.205087
N5	C7	1.429831
N5	C6	1.464322
N5	C11	1.355786
C6	H21	1.094215
C6	C10	1.523992
C6	C12	1.520444
C7	C8	1.394946
C7	C9	1.402913
C8	C13	1.395194
C8	C15	1.497693
C9	C14	1.388619
C9	C16	1.500107
C10	H22	1.089966
C10	H24	1.089520
C10	H23	1.088915
C11	C18	1.525707
C13	H25	1.083742
C13	C17	1.381927
C14	C17	1.387384
C14	H26	1.083108
C15	H27	1.091311
C15	H29	1.091646
C15	H28	1.085423
C16	H32	1.089022
C16	H31	1.091957
C16	H30	1.091919
C17	H33	1.082585
C18	H34	1.092591
C18	H35	1.096932
C19	H37	1.090209
C19	H36	1.086512
C19	H38	1.090155
C20	H40	1.095474
C20	H41	1.096528
C20	H39	1.089307

Solvation input


CPCM Dielectric	-0.03000670Eh
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	-940.00959810	Eh
Nuclear Repulsion	1745.86575115	Eh
Electronic Energy	-2685.87534925	Eh
One Electron Energy	-4749.98969440	Eh
Two Electron Energy	2064.11434515	Eh
Potential Energy	-1875.91799784	Eh
Kinetic Energy	935.90839974	Eh
Virial Ratio	2.00438205
Dispersion correction	-0.025212325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.18579	-0.59755	1.58824
y	2.32360	-1.95691	0.36669
z	5.28935	-3.97374	1.31561
μ [Debye]			5.32432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.0095981	Eh
Final Single Point Energy	-940.03481043
CPCM Dielectric	-0.0300067	Eh
Nuclear Repulsion	1745.86575115	Eh
Dispersion correction	-0.025212325	Eh

Report data

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