Diethofencarb_0a

Title:	Diethofencarb_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285381
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H22NO4
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
Diethofencarb_0a
C	5.666928	-1.957321	0.597066
C	4.209776	-2.153588	0.263583
O	3.607966	-0.860979	0.173770
C	2.315980	-0.765778	-0.123944
C	1.466150	-1.835615	-0.345910
C	0.124741	-1.626248	-0.663976
C	-0.352679	-0.337451	-0.737633
N	-1.738826	-0.105954	-1.049184
C	-2.695562	-0.271677	-0.163209
O	-2.434411	-0.665057	1.046532
O	-3.902118	-0.043673	-0.509657
C	-5.036498	-0.195043	0.455463
C	-5.133009	1.069413	1.274555
C	-6.241217	-0.476424	-0.405629
C	0.478110	0.764856	-0.511101
C	1.811872	0.563567	-0.212077
O	2.701039	1.529157	0.014665
C	2.285412	2.889823	-0.075782
C	3.487469	3.756920	0.201513
H	6.159870	-2.925968	0.674687
H	5.778489	-1.435744	1.546526
H	6.164919	-1.377827	-0.178829
H	3.700430	-2.732572	1.040200
H	4.088795	-2.671680	-0.692622
H	1.840205	-2.846657	-0.290487
H	-0.522563	-2.468633	-0.872755
H	-2.019670	0.200706	-1.968706
H	-4.789589	-1.054475	1.076932
H	-5.323846	1.930405	0.634300
H	-4.230474	1.246063	1.858060
H	-5.964848	0.973219	1.971805
H	-6.451797	0.363718	-1.066729
H	-7.105874	-0.629385	0.239327
H	-6.100587	-1.374627	-1.004297
H	0.070733	1.763204	-0.578203
H	1.490475	3.072613	0.655210
H	1.885890	3.077624	-1.077857
H	3.881972	3.560933	1.197393
H	3.206109	4.807916	0.141407
H	4.274099	3.567502	-0.527199
H	-1.481384	-0.832686	1.144799

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.507655
C1	H20	1.089630
C1	H21	1.089019
C1	H22	1.088954
C2	O3	1.428664
C2	H23	1.094436
C2	H24	1.094250
O3	C4	1.329257
C4	C16	1.424447
C4	C5	1.384208
C5	C6	1.394410
C5	H25	1.079442
C6	C7	1.376355
C6	H26	1.082684
C7	N8	1.439465
C7	C15	1.398788
N8	C9	1.314443
N8	H27	1.009175
C9	O10	1.298623
C9	O11	1.275849
O10	H41	0.972634
O11	C12	1.497060
C12	C13	1.509661
C12	C14	1.507316
C12	H28	1.088950
C13	H29	1.089795
C13	H31	1.089664
C13	H30	1.089152
C14	H32	1.089603
C14	H33	1.089494
C14	H34	1.088554
C15	C16	1.381613
C15	H35	1.080351
C16	O17	1.332064
O17	C18	1.425601
C18	C19	1.507876
C18	H36	1.095302
C18	H37	1.095007
C19	H39	1.089665
C19	H38	1.088954
C19	H40	1.088893

Total SCF energy

	Value	Units
Total Energy	-902.26493801	Eh
Nuclear Repulsion	1451.32786049	Eh
Electronic Energy	-2353.59279850	Eh
One Electron Energy	-4090.79715040	Eh
Two Electron Energy	1737.20435189	Eh
Potential Energy	-1799.94553758	Eh
Kinetic Energy	897.68059956	Eh
Virial Ratio	2.00510687
Dispersion correction	-0.015619870	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55576	-1.30227	-2.85803
y	4.32130	-4.62077	-0.29947
z	4.03316	-4.08722	-0.05406
μ [Debye]			7.30561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-902.26493801	Eh
Nuclear Repulsion	1451.32786049	Eh
Zero point vibrational energy	0.353965	Eh
Dispersion correction	-0.015619870	Eh

Report data

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