metalaxyl_CONF23_water

Title:	metalaxyl_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380460
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_CONF23_water
O	-3.431796	-1.626265	-0.097050
O	0.482579	2.693736	-0.253266
O	-1.918247	0.776735	-1.578592
O	-2.648821	-0.029706	1.252114
N	-0.270267	-0.108254	-0.334395
C	-1.111180	-1.286896	-0.131519
C	1.123018	-0.150625	-0.015468
C	1.580640	0.311462	1.218239
C	1.998748	-0.690157	-0.967490
C	-0.502081	-2.283488	0.846940
C	-0.784677	0.864187	-1.122585
C	-2.470106	-0.871929	0.407635
C	2.949625	0.251185	1.474825
C	3.356767	-0.727465	-0.676943
C	0.674428	0.869917	2.271406
C	1.493169	-1.235976	-2.270296
C	3.831256	-0.256312	0.538309
C	0.100240	2.055934	-1.442149
C	-4.756362	-1.426386	0.402196
C	1.747214	3.310131	-0.334345
H	-1.263969	-1.795488	-1.087846
H	-0.320989	-1.842331	1.826213
H	-1.184822	-3.123083	0.974996
H	0.435138	-2.687226	0.467864
H	3.323259	0.611417	2.425940
H	4.046193	-1.135821	-1.405273
H	-0.371938	0.849223	1.986035
H	0.780005	0.306427	3.199002
H	0.939433	1.902423	2.498830
H	0.852338	-2.107607	-2.123347
H	0.914095	-0.508472	-2.841036
H	2.321772	-1.551703	-2.901517
H	4.891026	-0.290791	0.754943
H	0.969934	1.708652	-2.015628
H	-0.462926	2.729228	-2.096783
H	-5.106537	-0.414106	0.203873
H	-4.813676	-1.628962	1.471154
H	-5.385085	-2.133352	-0.130566
H	1.770879	4.102601	-1.089958
H	2.536819	2.587335	-0.567521
H	1.962844	3.755470	0.635844

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	1.322338
O1	C19	1.429571
O2	C18	1.402290
O2	C20	1.409191
O3	C11	1.224978
O4	C12	1.205995
N5	C11	1.353330
N5	C6	1.462016
N5	C7	1.429949
C6	C12	1.519725
C6	H21	1.093879
C6	C10	1.523673
C7	C9	1.401550
C7	C8	1.394624
C8	C15	1.497415
C8	C13	1.394127
C9	C14	1.389253
C9	C16	1.500277
C10	H24	1.088615
C10	H22	1.089215
C10	H23	1.089703
C11	C18	1.518374
C13	H25	1.083508
C13	C17	1.382711
C14	C17	1.387070
C14	H26	1.082833
C15	H29	1.089962
C15	H28	1.090459
C15	H27	1.084780
C16	H32	1.088442
C16	H31	1.091024
C16	H30	1.091787
C17	H33	1.082235
C18	H35	1.095001
C18	H34	1.098112
C19	H38	1.085785
C19	H37	1.089492
C19	H36	1.089342
C20	H41	1.089078
C20	H39	1.095226
C20	H40	1.095573

Solvation input


CPCM Dielectric	-0.03802743Eh
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	-940.00307964	Eh
Nuclear Repulsion	1732.77690936	Eh
Electronic Energy	-2672.77998901	Eh
One Electron Energy	-4724.62417121	Eh
Two Electron Energy	2051.84418220	Eh
Potential Energy	-1875.92340468	Eh
Kinetic Energy	935.92032504	Eh
Virial Ratio	2.00436229
Dispersion correction	-0.024640803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.74306	-4.64749	2.09556
y	-1.42180	0.17668	-1.24512
z	1.07743	-1.34556	-0.26812
μ [Debye]			6.23317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.00307964	Eh
Final Single Point Energy	-940.02772045
CPCM Dielectric	-0.03802743	Eh
Nuclear Repulsion	1732.77690936	Eh
Dispersion correction	-0.024640803	Eh

Report data

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