diethofencarb_CONF45_gas

Title:	diethofencarb_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397133
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
diethofencarb_CONF45_gas
O	-3.839543	0.021301	-0.215012
O	2.825523	1.899122	-0.087340
O	3.833393	-0.426904	0.379591
O	-2.630830	-1.844980	0.173587
N	-1.658729	0.212973	-0.084929
C	-0.291279	-0.057333	0.048014
C	1.941122	0.892906	0.025529
C	-5.073637	-0.711292	-0.176023
C	2.489361	-0.381096	0.269732
C	0.570554	1.038739	-0.080831
C	0.243760	-1.308736	0.290190
C	1.626059	-1.451308	0.397690
C	-6.070794	0.099212	-0.979895
C	-5.521968	-0.919873	1.259298
C	-2.700401	-0.658170	-0.020146
C	2.344741	3.208418	-0.284591
C	4.476769	-1.678591	0.462869
C	3.530799	4.142799	-0.335010
C	4.526978	-2.414443	-0.864484
H	-4.924350	-1.683200	-0.652891
H	0.145784	2.016726	-0.270756
H	-0.386651	-2.175540	0.394690
H	2.008917	-2.444389	0.589103
H	-1.903773	1.172626	-0.262138
H	-6.236938	1.081416	-0.535126
H	-7.029365	-0.418532	-1.010458
H	-5.735330	0.239984	-2.007279
H	-6.471967	-1.455109	1.277625
H	-4.801040	-1.509952	1.822989
H	-5.667693	0.034963	1.767067
H	1.669693	3.497699	0.530840
H	1.772887	3.273521	-1.219231
H	4.025559	-2.304845	1.241587
H	5.489802	-1.451383	0.796395
H	3.188326	5.166540	-0.484851
H	4.098717	4.108790	0.593849
H	4.199946	3.886825	-1.155563
H	5.030252	-1.812282	-1.620346
H	5.084104	-3.345060	-0.749854
H	3.535835	-2.665394	-1.240990

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	C15	1.340633
O1	C8	1.435688
O2	C16	1.408657
O2	C7	1.344387
O3	C9	1.349292
O3	C17	1.409819
O4	C15	1.204529
N5	C6	1.400235
N5	H24	1.006173
N5	C15	1.359473
C6	C10	1.400261
C6	C11	1.382362
C7	C9	1.408291
C7	C10	1.382402
C8	H20	1.092838
C8	C14	1.518108
C8	C13	1.515734
C9	C12	1.380948
C10	H21	1.083033
C11	C12	1.393784
C11	H22	1.076888
C12	H23	1.081401
C13	H27	1.089895
C13	H25	1.090939
C13	H26	1.089886
C14	H29	1.088888
C14	H28	1.090556
C14	H30	1.091227
C16	H31	1.097406
C16	C18	1.510743
C16	H32	1.097637
C17	H34	1.090458
C17	H33	1.096443
C17	C19	1.518508
C18	H37	1.089306
C18	H35	1.089856
C18	H36	1.089250
C19	H38	1.089592
C19	H40	1.089540
C19	H39	1.090678

Total SCF energy

	Value	Units
Total Energy	-901.89919990	Eh
Nuclear Repulsion	1439.78904649	Eh
Electronic Energy	-2341.68824639	Eh
One Electron Energy	-4086.92606424	Eh
Two Electron Energy	1745.23781785	Eh
Potential Energy	-1799.89067692	Eh
Kinetic Energy	897.99147702	Eh
Virial Ratio	2.00435163
Dispersion correction	-0.014916215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88029	2.60494	-0.27534
y	3.14294	-2.30243	0.84050
z	-2.11247	1.86537	-0.24711
μ [Debye]			2.33420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.8991999	Eh
Final Single Point Energy	-901.91411611
Nuclear Repulsion	1439.78904649	Eh
Dispersion correction	-0.014916215	Eh

Report data

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