metalaxyl_CONF17_water

Title:	metalaxyl_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380463
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_CONF17_water
O	-3.397371	-1.290385	-0.125536
O	-0.080686	3.404610	-0.953520
O	-1.707158	1.264309	-0.785743
O	-2.403385	-0.365558	1.647156
N	-0.100037	-0.133239	-0.072226
C	-1.049151	-1.242887	-0.154598
C	1.285839	-0.371130	0.175237
C	1.814005	-0.171226	1.451296
C	2.083220	-0.809115	-0.890909
C	-0.512576	-2.515901	0.487533
C	-0.542542	1.083316	-0.461486
C	-2.342980	-0.877240	0.556391
C	3.173218	-0.416754	1.644909
C	3.431751	-1.043922	-0.657957
C	0.988943	0.323093	2.600467
C	1.501138	-1.016986	-2.256385
C	3.974605	-0.848953	0.604304
C	0.469301	2.222361	-0.452555
C	-4.682569	-1.094418	0.468430
C	-0.097268	3.463579	-2.365193
H	-1.279009	-1.449081	-1.203271
H	0.369496	-2.885056	-0.032425
H	-0.261126	-2.368953	1.537208
H	-1.270912	-3.295952	0.426026
H	3.601231	-0.266276	2.628409
H	4.062525	-1.379745	-1.471362
H	1.269691	-0.186003	3.522134
H	1.158156	1.389333	2.767074
H	-0.077507	0.181747	2.449276
H	0.812761	-1.864019	-2.282372
H	0.947409	-0.146133	-2.610226
H	2.285133	-1.220209	-2.983087
H	5.027109	-1.034726	0.773761
H	0.776163	2.410599	0.580560
H	1.376947	1.935169	-0.998773
H	-4.773364	-1.636706	1.408645
H	-5.401986	-1.486954	-0.243536
H	-4.884451	-0.037160	0.636616
H	-0.727341	2.692233	-2.815537
H	0.910898	3.371866	-2.782904
H	-0.497083	4.435722	-2.648915

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	1.429312
O1	C12	1.321913
O2	C20	1.413001
O2	C18	1.396841
O3	C11	1.222388
O4	C12	1.206331
N5	C11	1.351791
N5	C6	1.462505
N5	C7	1.427754
C6	H21	1.093191
C6	C10	1.523420
C6	C12	1.520920
C7	C9	1.401540
C7	C8	1.395438
C8	C15	1.498557
C8	C13	1.394715
C9	C14	1.388502
C9	C16	1.498851
C10	H22	1.088431
C10	H23	1.089329
C10	H24	1.089650
C11	C18	1.523591
C13	H25	1.083102
C13	C17	1.382706
C14	C17	1.387806
C14	H26	1.082719
C15	H27	1.089710
C15	H28	1.092364
C15	H29	1.086348
C16	H30	1.091789
C16	H32	1.088138
C16	H31	1.090965
C17	H33	1.082124
C18	H34	1.094040
C18	H35	1.097568
C19	H36	1.089185
C19	H37	1.085606
C19	H38	1.089421
C20	H41	1.088766
C20	H39	1.093058
C20	H40	1.095122

Solvation input


CPCM Dielectric	-0.04095660Eh
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	-940.00800862	Eh
Nuclear Repulsion	1703.94940132	Eh
Electronic Energy	-2643.95740994	Eh
One Electron Energy	-4666.74298743	Eh
Two Electron Energy	2022.78557749	Eh
Potential Energy	-1875.92252597	Eh
Kinetic Energy	935.91451735	Eh
Virial Ratio	2.00437379
Dispersion correction	-0.022839474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.47636	-1.68921	1.78715
y	-2.87878	0.97936	-1.89942
z	-3.22024	2.42328	-0.79696
μ [Debye]			6.93162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.00800862	Eh
Final Single Point Energy	-940.03084809
CPCM Dielectric	-0.0409566	Eh
Nuclear Repulsion	1703.94940132	Eh
Dispersion correction	-0.022839474	Eh

Report data

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