metalaxyl_CONF6_gas

Title:	metalaxyl_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380479
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_CONF6_gas
O	-3.468557	-1.541913	-0.190435
O	0.945466	2.275384	-1.563322
O	-2.070691	1.172800	-0.918306
O	-2.551847	-0.507943	1.564596
N	-0.312560	-0.019502	-0.183134
C	-1.141539	-1.219394	-0.266555
C	1.074434	-0.107521	0.132603
C	1.513193	0.184044	1.426547
C	1.969160	-0.516183	-0.864696
C	-0.468127	-2.442042	0.347926
C	-0.905277	1.142840	-0.583409
C	-2.456707	-1.001362	0.475141
C	2.875494	0.077576	1.702278
C	3.317144	-0.615092	-0.548313
C	0.572333	0.620994	2.510540
C	1.493579	-0.838831	-2.249242
C	3.771116	-0.317404	0.727072
C	-0.045095	2.398144	-0.582710
C	-4.751851	-1.438294	0.409703
C	2.122810	2.976254	-1.274425
H	-1.375319	-1.428616	-1.314599
H	-1.140886	-3.296279	0.271955
H	0.453665	-2.704678	-0.168214
H	-0.234559	-2.286227	1.400252
H	3.229410	0.298361	2.701907
H	4.019042	-0.928590	-1.311254
H	-0.403510	0.146880	2.440536
H	0.991513	0.403091	3.492157
H	0.398797	1.699778	2.475286
H	0.928351	-0.012934	-2.678003
H	2.336067	-1.044427	-2.908089
H	0.850482	-1.721331	-2.268666
H	4.824801	-0.400213	0.959878
H	-0.705521	3.249123	-0.782198
H	0.389145	2.545410	0.415269
H	-4.789922	-1.945999	1.374068
H	-5.443814	-1.915114	-0.279111
H	-5.038678	-0.396238	0.549530
H	2.824036	2.789602	-2.086334
H	2.580533	2.632972	-0.338862
H	1.957854	4.058344	-1.204493

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	1.326283
O1	C19	1.420474
O2	C20	1.400293
O2	C18	1.399243
O3	C11	1.212948
O4	C12	1.199761
N5	C11	1.364761
N5	C6	1.460790
N5	C7	1.425198
C6	C10	1.525103
C6	H21	1.093994
C6	C12	1.525555
C7	C9	1.400766
C7	C8	1.397072
C8	C13	1.393997
C8	C15	1.500395
C9	C14	1.388143
C9	C16	1.499082
C10	H23	1.088613
C10	H24	1.089138
C10	H22	1.089999
C11	C18	1.521743
C13	H25	1.083172
C13	C17	1.381729
C14	C17	1.386115
C14	H26	1.083061
C15	H28	1.089388
C15	H29	1.093221
C15	H27	1.087177
C16	H31	1.089098
C16	H30	1.088772
C16	H32	1.092134
C17	H33	1.082270
C18	H34	1.095501
C18	H35	1.098278
C19	H36	1.090511
C19	H37	1.086570
C19	H38	1.089817
C20	H40	1.096645
C20	H39	1.088923
C20	H41	1.096823

Total SCF energy

	Value	Units
Total Energy	-939.99067863	Eh
Nuclear Repulsion	1731.83628845	Eh
Electronic Energy	-2671.82696708	Eh
One Electron Energy	-4721.65156118	Eh
Two Electron Energy	2049.82459410	Eh
Potential Energy	-1875.94552014	Eh
Kinetic Energy	935.95484150	Eh
Virial Ratio	2.00431200
Dispersion correction	-0.024542193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.45907	-5.37284	1.08624
y	-0.83428	0.40899	-0.42530
z	0.90228	-0.77739	0.12488
μ [Debye]			2.98202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.99067863	Eh
Final Single Point Energy	-940.01522083
Nuclear Repulsion	1731.83628845	Eh
Dispersion correction	-0.024542193	Eh

Report data

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