metalaxyl_CONF30_gas

Title:	metalaxyl_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380486
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_CONF30_gas
O	-2.419841	-0.951568	-1.123435
O	0.350465	2.134235	-1.304404
O	-2.125348	1.173033	0.802241
O	-3.329667	-1.870896	0.696412
N	-0.296547	-0.065977	0.356557
C	-0.996096	-1.288536	0.741019
C	1.116307	-0.140702	0.193968
C	1.966639	0.264444	1.226601
C	1.632247	-0.662729	-1.002370
C	-1.035701	-1.522482	2.243577
C	-0.980020	1.111716	0.407167
C	-2.394486	-1.376468	0.134521
C	3.344456	0.142002	1.042251
C	3.007249	-0.776958	-1.140095
C	1.485580	0.844714	2.528092
C	0.731495	-1.060315	-2.131376
C	3.863880	-0.378406	-0.124696
C	-0.241992	2.358696	-0.060586
C	-3.686703	-0.946505	-1.764466
C	1.554181	2.821510	-1.504771
H	-0.429311	-2.110937	0.289614
H	-1.509150	-2.476178	2.467282
H	-0.022948	-1.553600	2.643738
H	-1.597717	-0.741976	2.752781
H	4.010266	0.455187	1.837764
H	3.413594	-1.175287	-2.061559
H	0.405726	0.830826	2.644175
H	1.906470	0.293646	3.370104
H	1.814896	1.880383	2.634842
H	1.314419	-1.262225	-3.029001
H	0.160205	-1.963455	-1.910514
H	0.013073	-0.275380	-2.356526
H	4.934705	-0.472711	-0.249018
H	-0.977072	3.170123	-0.101517
H	0.499802	2.637777	0.701730
H	-3.515784	-0.550059	-2.761745
H	-4.392289	-0.306074	-1.235287
H	-4.107719	-1.949592	-1.838197
H	2.308937	2.546506	-0.757674
H	1.423232	3.910383	-1.482723
H	1.931624	2.543287	-2.487449

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	1.419819
O1	C12	1.328020
O2	C20	1.400509
O2	C18	1.395877
O3	C11	1.213103
O4	C12	1.197808
N5	C11	1.362592
N5	C6	1.460079
N5	C7	1.424140
C6	C10	1.521177
C6	C12	1.526783
C6	H21	1.096063
C7	C8	1.397690
C7	C9	1.403542
C8	C13	1.395477
C8	C15	1.503998
C9	C14	1.386595
C9	C16	1.498026
C10	H22	1.087995
C10	H23	1.089388
C10	H24	1.088274
C11	C18	1.522642
C13	C17	1.379272
C13	H25	1.083618
C14	H26	1.082995
C14	C17	1.386974
C15	H28	1.090783
C15	H29	1.091996
C15	H27	1.086164
C16	H30	1.089173
C16	H31	1.091244
C16	H32	1.087633
C17	H33	1.082135
C18	H34	1.095642
C18	H35	1.099668
C19	H37	1.089970
C19	H36	1.086714
C19	H38	1.090355
C20	H41	1.088819
C20	H40	1.096940
C20	H39	1.097013

Total SCF energy

	Value	Units
Total Energy	-939.98869148	Eh
Nuclear Repulsion	1746.06240174	Eh
Electronic Energy	-2686.05109322	Eh
One Electron Energy	-4749.92486097	Eh
Two Electron Energy	2063.87376775	Eh
Potential Energy	-1875.94701724	Eh
Kinetic Energy	935.95832576	Eh
Virial Ratio	2.00430614
Dispersion correction	-0.024946096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.31329	-5.51821	1.79508
y	3.01566	-2.66867	0.34699
z	-0.78914	0.22279	-0.56636
μ [Debye]			4.86506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.98869148	Eh
Final Single Point Energy	-940.01363758
Nuclear Repulsion	1746.06240174	Eh
Dispersion correction	-0.024946096	Eh

Report data

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