metalaxyl_CONF87_water

Title:	metalaxyl_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380452
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_CONF87_water
O	-2.314669	-1.120861	-1.108870
O	-0.563747	3.215797	-0.707564
O	-1.844166	1.244766	0.439821
O	-3.346900	-1.487535	0.832597
N	-0.121386	-0.196962	0.316453
C	-0.943124	-1.301431	0.808120
C	1.281990	-0.417665	0.180230
C	2.155625	-0.018236	1.197130
C	1.750071	-1.061175	-0.975033
C	-0.989444	-1.386787	2.323082
C	-0.675450	1.025534	0.163604
C	-2.340157	-1.279800	0.200272
C	3.514559	-0.291055	1.042450
C	3.110442	-1.318167	-1.085976
C	1.721115	0.711653	2.435553
C	0.822002	-1.458830	-2.082004
C	3.988977	-0.940872	-0.081016
C	0.227803	2.104349	-0.403159
C	-3.569187	-1.062050	-1.786608
C	0.204275	4.276030	-1.232211
H	-0.478399	-2.219145	0.432239
H	-1.552111	-2.263909	2.638094
H	0.018446	-1.495718	2.720206
H	-1.445716	-0.505068	2.771034
H	4.203778	0.014677	1.820203
H	3.485828	-1.812457	-1.973161
H	2.239594	1.668495	2.511756
H	0.654588	0.914045	2.481828
H	1.981238	0.140969	3.327878
H	0.111506	-0.670769	-2.328426
H	1.386764	-1.694895	-2.982703
H	0.239726	-2.346639	-1.826431
H	5.046670	-1.145776	-0.181865
H	1.007628	2.358820	0.328572
H	0.750177	1.722795	-1.292099
H	-4.183715	-0.242034	-1.414363
H	-4.119281	-1.998481	-1.693874
H	-3.335720	-0.886611	-2.832737
H	0.714009	3.994581	-2.160356
H	0.961430	4.625723	-0.521446
H	-0.473026	5.101149	-1.447743

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	1.319001
O1	C19	1.427096
O2	C18	1.398045
O2	C20	1.410392
O3	C11	1.220760
O4	C12	1.206864
N5	C11	1.350869
N5	C6	1.461794
N5	C7	1.427141
C6	C10	1.518071
C6	C12	1.523696
C6	H21	1.095196
C7	C8	1.398881
C7	C9	1.402796
C8	C15	1.501742
C8	C13	1.394653
C9	C14	1.388871
C9	C16	1.498274
C10	H23	1.088768
C10	H22	1.088655
C10	H24	1.089162
C11	C18	1.516881
C13	C17	1.381850
C13	H25	1.083233
C14	H26	1.082744
C14	C17	1.387126
C15	H29	1.090682
C15	H28	1.086547
C15	H27	1.090951
C16	H31	1.089009
C16	H32	1.092047
C16	H30	1.089297
C17	H33	1.082068
C18	H35	1.099396
C18	H34	1.099233
C19	H38	1.086127
C19	H37	1.090003
C19	H36	1.090246
C20	H41	1.089042
C20	H40	1.095790
C20	H39	1.095671

Solvation input


CPCM Dielectric	-0.04586435Eh
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	-940.00636093	Eh
Nuclear Repulsion	1706.53608009	Eh
Electronic Energy	-2646.54244102	Eh
One Electron Energy	-4671.57410894	Eh
Two Electron Energy	2025.03166792	Eh
Potential Energy	-1875.91445865	Eh
Kinetic Energy	935.90809771	Eh
Virial Ratio	2.00437892
Dispersion correction	-0.022459810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.66909	-3.35409	3.31501
y	3.00590	-3.56044	-0.55454
z	-1.71002	0.52421	-1.18580
μ [Debye]			9.05926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.00636093	Eh
Final Single Point Energy	-940.02882074
CPCM Dielectric	-0.04586435	Eh
Nuclear Repulsion	1706.53608009	Eh
Dispersion correction	-0.022459810	Eh

Report data

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