metalaxyl_CONF48_water

Title:	metalaxyl_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380458
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_CONF48_water
O	-3.320141	-1.353483	0.282353
O	-0.242888	3.329306	-0.986083
O	-1.770873	1.298410	-0.101744
O	-2.138622	-1.206051	-1.599702
N	-0.059127	-0.145001	0.093423
C	-0.960919	-1.220222	0.504146
C	1.345722	-0.389297	0.143946
C	2.089961	0.044784	1.247296
C	1.945589	-1.090958	-0.911248
C	-1.240656	-1.215762	1.997707
C	-0.574824	1.068274	-0.200137
C	-2.195114	-1.225203	-0.394659
C	3.451310	-0.252110	1.281982
C	3.305227	-1.367854	-0.834930
C	1.511583	0.841036	2.381483
C	1.161677	-1.546478	-2.103969
C	4.054351	-0.956903	0.256623
C	0.397913	2.114258	-0.731490
C	-4.531845	-1.424039	-0.471514
C	-0.401973	4.132008	0.165697
H	-0.447293	-2.156486	0.263831
H	-0.301318	-1.290228	2.544154
H	-1.756789	-0.313523	2.322355
H	-1.838507	-2.080340	2.281595
H	4.040453	0.079642	2.128286
H	3.782376	-1.904537	-1.645457
H	0.456354	1.074864	2.268027
H	1.622717	0.304224	3.324583
H	2.046325	1.785456	2.492473
H	1.820505	-1.687232	-2.959573
H	0.670987	-2.504297	-1.916369
H	0.384427	-0.841344	-2.388495
H	5.112608	-1.178257	0.300962
H	1.252478	2.243183	-0.057112
H	0.804829	1.744794	-1.678619
H	-4.683632	-0.521407	-1.062557
H	-5.331313	-1.512743	0.257861
H	-4.543582	-2.294394	-1.126404
H	-1.010447	3.653091	0.937791
H	-0.903054	5.049269	-0.140161
H	0.564881	4.398961	0.606186

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	1.428818
O1	C12	1.319275
O2	C20	1.412882
O2	C18	1.397063
O3	C11	1.221956
O4	C12	1.206518
N5	C11	1.350614
N5	C6	1.462198
N5	C7	1.426826
C6	C10	1.519538
C6	C12	1.526798
C6	H21	1.094602
C7	C8	1.399893
C7	C9	1.402000
C8	C15	1.501639
C8	C13	1.393779
C9	C14	1.389644
C9	C16	1.498199
C10	H24	1.088813
C10	H22	1.089268
C10	H23	1.088956
C11	C18	1.524020
C13	C17	1.382661
C13	H25	1.083226
C14	C17	1.386202
C14	H26	1.082891
C15	H28	1.090851
C15	H27	1.086764
C15	H29	1.090961
C16	H32	1.087330
C16	H30	1.089001
C16	H31	1.092423
C17	H33	1.082068
C18	H35	1.095051
C18	H34	1.096216
C19	H37	1.085820
C19	H38	1.089283
C19	H36	1.089548
C20	H39	1.093495
C20	H40	1.089036
C20	H41	1.095491

Solvation input


CPCM Dielectric	-0.04094272Eh
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	-940.00560810	Eh
Nuclear Repulsion	1703.67927075	Eh
Electronic Energy	-2643.68487884	Eh
One Electron Energy	-4666.25770896	Eh
Two Electron Energy	2022.57283011	Eh
Potential Energy	-1875.91260225	Eh
Kinetic Energy	935.90699415	Eh
Virial Ratio	2.00437930
Dispersion correction	-0.022827563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96491	-0.28752	1.67740
y	1.72299	-2.81712	-1.09414
z	6.46832	-4.67697	1.79135
μ [Debye]			6.82971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.0056081	Eh
Final Single Point Energy	-940.02843566
CPCM Dielectric	-0.04094272	Eh
Nuclear Repulsion	1703.67927075	Eh
Dispersion correction	-0.022827563	Eh

Report data

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