metalaxyl_CONF32_octanol

Title:	metalaxyl_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380472
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_CONF32_octanol
O	-3.396501	-1.293921	-0.036870
O	-0.166213	3.451002	-0.817939
O	-1.745020	1.264935	-0.726090
O	-2.345708	-0.404730	1.720661
N	-0.104724	-0.120529	-0.071718
C	-1.052141	-1.232581	-0.147701
C	1.284752	-0.352895	0.153122
C	1.825461	-0.156508	1.427112
C	2.071692	-0.790087	-0.918957
C	-0.492406	-2.523931	0.435092
C	-0.570467	1.096608	-0.445694
C	-2.322312	-0.888574	0.618303
C	3.184362	-0.404187	1.609046
C	3.422917	-1.029826	-0.696574
C	0.994757	0.333376	2.574130
C	1.477587	-0.999007	-2.279667
C	3.976322	-0.838140	0.559840
C	0.437798	2.238168	-0.496974
C	-4.661223	-1.100529	0.595871
C	-0.365992	3.655139	-2.199186
H	-1.321150	-1.408720	-1.193161
H	0.365618	-2.884528	-0.129993
H	-0.196549	-2.410855	1.477605
H	-1.256090	-3.300391	0.384361
H	3.622496	-0.257169	2.588712
H	4.045499	-1.368656	-1.515446
H	0.856886	1.417273	2.532348
H	0.000250	-0.107288	2.590783
H	1.481181	0.114317	3.523723
H	0.783582	-1.842594	-2.298870
H	0.926018	-0.125628	-2.632646
H	2.254228	-1.210025	-3.013224
H	5.029759	-1.028354	0.720745
H	0.906918	2.354372	0.484009
H	1.247645	1.986437	-1.196815
H	-5.404904	-1.468568	-0.105432
H	-4.849006	-0.045331	0.795297
H	-4.734936	-1.663637	1.526344
H	-1.070752	2.945240	-2.640792
H	0.576365	3.597316	-2.756844
H	-0.772959	4.658476	-2.324242

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	1.321908
O1	C19	1.427334
O2	C20	1.410470
O2	C18	1.392413
O3	C11	1.219234
O4	C12	1.204095
N5	C11	1.355801
N5	C6	1.462885
N5	C7	1.426601
C6	C10	1.523330
C6	H21	1.093790
C6	C12	1.522642
C7	C9	1.399916
C7	C8	1.397850
C8	C15	1.498568
C8	C13	1.393218
C9	C14	1.390229
C9	C16	1.499380
C10	H22	1.088833
C10	H23	1.089565
C10	H24	1.090265
C11	C18	1.523938
C13	H25	1.083200
C13	C17	1.384323
C14	C17	1.386209
C14	H26	1.083035
C15	H29	1.089184
C15	H27	1.093429
C15	H28	1.087891
C16	H30	1.092543
C16	H32	1.088947
C16	H31	1.091610
C17	H33	1.082498
C18	H34	1.093574
C18	H35	1.099544
C19	H38	1.090094
C19	H36	1.086435
C19	H37	1.090172
C20	H41	1.089929
C20	H39	1.093462
C20	H40	1.096523

Solvation input


CPCM Dielectric	-0.03193343Eh
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	-940.01336229	Eh
Nuclear Repulsion	1702.61508089	Eh
Electronic Energy	-2642.62844318	Eh
One Electron Energy	-4663.92997079	Eh
Two Electron Energy	2021.30152761	Eh
Potential Energy	-1875.91557036	Eh
Kinetic Energy	935.90220807	Eh
Virial Ratio	2.00439272
Dispersion correction	-0.022684511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.98447	-1.43376	1.55071
y	-2.48429	0.81699	-1.66730
z	-3.51465	2.60595	-0.90870
μ [Debye]			6.23146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.01336229	Eh
Final Single Point Energy	-940.0360468
CPCM Dielectric	-0.03193343	Eh
Nuclear Repulsion	1702.61508089	Eh
Dispersion correction	-0.022684511	Eh

Report data

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