metalaxyl_CONF50_water

Title:	metalaxyl_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380457
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_CONF50_water
O	-2.471125	-0.537452	1.293745
O	-0.234224	3.366436	-0.900862
O	-1.756562	1.150725	-0.982390
O	-3.423960	-1.488206	-0.485180
N	-0.151330	-0.207252	-0.189326
C	-1.030405	-1.359109	-0.399945
C	1.222779	-0.395391	0.153784
C	1.648122	-0.231847	1.472542
C	2.115764	-0.751361	-0.867310
C	-0.504954	-2.617670	0.280121
C	-0.618364	1.005661	-0.560593
C	-2.441738	-1.104236	0.104393
C	2.999309	-0.431903	1.756527
C	3.452133	-0.943268	-0.543880
C	0.728414	0.172393	2.584826
C	1.647859	-0.914160	-2.282018
C	3.892466	-0.785527	0.762889
C	0.326558	2.190070	-0.397611
C	-3.751460	-0.275982	1.870135
C	-0.103796	3.495751	-2.302186
H	-1.129331	-1.555331	-1.470979
H	-1.209758	-3.432861	0.119473
H	0.448425	-2.930017	-0.142292
H	-0.378749	-2.482301	1.353725
H	3.346867	-0.308758	2.775011
H	4.154378	-1.215813	-1.321667
H	-0.321224	0.111557	2.314704
H	0.885990	-0.458346	3.460013
H	0.930944	1.199285	2.896476
H	2.493334	-1.059962	-2.952141
H	0.992328	-1.779655	-2.400338
H	1.094828	-0.043274	-2.639558
H	4.936712	-0.936976	1.002880
H	0.512569	2.340224	0.670483
H	1.300463	1.975624	-0.856269
H	-3.556433	0.226401	2.812582
H	-4.298055	-1.198812	2.060854
H	-4.347710	0.375949	1.232613
H	0.947990	3.500530	-2.608387
H	-0.547801	4.448585	-2.587095
H	-0.618159	2.703019	-2.852744

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	1.428233
O1	C12	1.317826
O2	C18	1.396988
O2	C20	1.413309
O3	C11	1.222477
O4	C12	1.208217
N5	C11	1.351709
N5	C6	1.464209
N5	C7	1.428739
C6	C10	1.523996
C6	H21	1.093345
C6	C12	1.520256
C7	C8	1.395273
C7	C9	1.402416
C8	C13	1.395126
C8	C15	1.498816
C9	C14	1.388279
C9	C16	1.498945
C10	H24	1.089439
C10	H22	1.089538
C10	H23	1.088543
C11	C18	1.523898
C13	H25	1.083176
C13	C17	1.382062
C14	C17	1.387956
C14	H26	1.082766
C15	H29	1.092086
C15	H28	1.090236
C15	H27	1.085544
C16	H31	1.092155
C16	H30	1.088646
C16	H32	1.091843
C17	H33	1.082119
C18	H34	1.094519
C18	H35	1.097654
C19	H37	1.089383
C19	H38	1.089478
C19	H36	1.085648
C20	H40	1.089131
C20	H41	1.093667
C20	H39	1.095461

Solvation input


CPCM Dielectric	-0.04297247Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-940.00687112	Eh
Nuclear Repulsion	1715.12185110	Eh
Electronic Energy	-2655.12872222	Eh
One Electron Energy	-4688.53032714	Eh
Two Electron Energy	2033.40160491	Eh
Potential Energy	-1875.91452770	Eh
Kinetic Energy	935.90765658	Eh
Virial Ratio	2.00437993
Dispersion correction	-0.023347981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.70271	-2.85898	2.84373
y	-0.52676	-0.28191	-0.80867
z	0.75245	0.35236	1.10482
μ [Debye]			8.02233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.00687112	Eh
Final Single Point Energy	-940.0302191
CPCM Dielectric	-0.04297247	Eh
Nuclear Repulsion	1715.1218511	Eh
Dispersion correction	-0.023347981	Eh

Report data

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