metalaxyl_CONF51_water

Title:	metalaxyl_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380456
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_CONF51_water
O	-2.283838	-0.874145	-1.054468
O	-0.397190	3.304471	-0.625193
O	-1.704903	1.331250	0.668627
O	-3.313399	-1.351886	0.864708
N	-0.048762	-0.159599	0.370243
C	-0.903217	-1.255418	0.823906
C	1.342745	-0.419112	0.193632
C	2.249611	-0.076213	1.201734
C	1.766336	-1.040507	-0.990926
C	-0.931441	-1.413032	2.333519
C	-0.561057	1.088405	0.313765
C	-2.305001	-1.136500	0.237941
C	3.596604	-0.382961	1.008042
C	3.115496	-1.333540	-1.139924
C	1.862890	0.622968	2.473128
C	0.803368	-1.372086	-2.089667
C	4.026892	-1.011999	-0.144450
C	0.343211	2.180558	-0.246455
C	-3.535819	-0.662798	-1.704724
C	-1.075983	3.135419	-1.853205
H	-0.481315	-2.171021	0.396403
H	-1.348670	-0.538729	2.831322
H	-1.521208	-2.283690	2.615205
H	0.077730	-1.576684	2.708430
H	4.310916	-0.121651	1.779418
H	3.456949	-1.810858	-2.049912
H	2.157897	0.030803	3.340194
H	2.382950	1.578790	2.553584
H	0.798852	0.821936	2.567209
H	0.187190	-2.241821	-1.845257
H	0.121906	-0.547806	-2.302890
H	1.342532	-1.608995	-3.006809
H	5.075561	-1.244658	-0.275357
H	1.045702	2.496604	0.530389
H	0.945747	1.792803	-1.078409
H	-4.150976	-1.562240	-1.694373
H	-3.299222	-0.404340	-2.732785
H	-4.086033	0.158764	-1.246360
H	-1.596933	4.066632	-2.072362
H	-1.818366	2.330980	-1.823727
H	-0.379368	2.929422	-2.673188

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	1.318939
O1	C19	1.426519
O2	C20	1.413277
O2	C18	1.398148
O3	C11	1.222000
O4	C12	1.206687
N5	C11	1.350241
N5	C6	1.461753
N5	C7	1.426475
C6	C10	1.518081
C6	C12	1.523973
C6	H21	1.095029
C7	C9	1.403118
C7	C8	1.398662
C8	C13	1.394991
C8	C15	1.501616
C9	C14	1.388633
C9	C16	1.498160
C10	H24	1.088929
C10	H22	1.089171
C10	H23	1.088677
C11	C18	1.524580
C13	H25	1.083303
C13	C17	1.381693
C14	C17	1.387444
C14	H26	1.082821
C15	H27	1.090638
C15	H29	1.086562
C15	H28	1.091115
C16	H32	1.089942
C16	H31	1.090547
C16	H30	1.093550
C17	H33	1.082115
C18	H34	1.094013
C18	H35	1.097976
C19	H37	1.086134
C19	H36	1.089734
C19	H38	1.089861
C20	H41	1.095481
C20	H39	1.089301
C20	H40	1.095045

Solvation input


CPCM Dielectric	-0.04226513Eh
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	-940.00658189	Eh
Nuclear Repulsion	1722.99098020	Eh
Electronic Energy	-2662.99756209	Eh
One Electron Energy	-4704.15376487	Eh
Two Electron Energy	2041.15620278	Eh
Potential Energy	-1875.91057739	Eh
Kinetic Energy	935.90399550	Eh
Virial Ratio	2.00438355
Dispersion correction	-0.023768907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.11894	-0.57871	2.54022
y	0.16164	-1.32164	-1.16000
z	-3.57128	1.96016	-1.61112
μ [Debye]			8.19471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.00658189	Eh
Final Single Point Energy	-940.0303508
CPCM Dielectric	-0.04226513	Eh
Nuclear Repulsion	1722.9909802	Eh
Dispersion correction	-0.023768907	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License