diethofencarb_CONF200_gas

Title:	diethofencarb_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397136
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_CONF200_gas
O	-3.819976	-0.749165	-0.214961
O	2.286922	1.725332	0.180250
O	3.888785	-0.514282	-0.269326
O	-2.502187	1.060087	0.068571
N	-1.646068	-1.032790	-0.300398
C	-0.263554	-0.830260	-0.276705
C	1.724467	0.509473	-0.046936
C	-5.011335	0.024073	-0.001177
C	2.533100	-0.611598	-0.244929
C	0.340605	0.405521	-0.061165
C	0.542590	-1.947763	-0.486465
C	1.920448	-1.836027	-0.463610
C	-5.264470	0.201426	1.484705
C	-6.131699	-0.724574	-0.694681
C	-2.641431	-0.119832	-0.127165
C	2.697224	2.417528	-0.993384
C	4.525838	-0.331013	0.990427
C	3.339643	3.718848	-0.576313
C	4.394435	-1.533356	1.904359
H	-4.885201	1.004763	-0.466720
H	-0.246692	1.295050	0.104815
H	0.093632	-2.918726	-0.661153
H	2.538051	-2.709651	-0.627064
H	-1.946514	-1.980454	-0.458364
H	-6.188312	0.759638	1.639408
H	-4.460759	0.756684	1.965469
H	-5.370084	-0.763975	1.981944
H	-6.278942	-1.714344	-0.260361
H	-7.065175	-0.172275	-0.588804
H	-5.933466	-0.842762	-1.759802
H	1.827799	2.607434	-1.633776
H	3.402811	1.810569	-1.569602
H	4.147890	0.566361	1.487797
H	5.575631	-0.154179	0.752079
H	2.647101	4.337048	-0.005888
H	4.225465	3.543902	0.033799
H	3.645655	4.281260	-1.458168
H	3.359458	-1.711541	2.197013
H	4.776806	-2.437598	1.429789
H	4.968902	-1.364770	2.816070

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	1.338931
O1	C8	1.436293
O2	C7	1.358780
O2	C16	1.422990
O3	C17	1.423517
O3	C9	1.359392
O4	C15	1.204122
N5	C6	1.397471
N5	H24	1.006622
N5	C15	1.361708
C6	C11	1.393801
C6	C10	1.392343
C7	C9	1.396384
C7	C10	1.387834
C8	H20	1.092883
C8	C13	1.517688
C8	C14	1.515465
C9	C12	1.386503
C10	H21	1.078763
C11	H22	1.083904
C11	C12	1.382570
C12	H23	1.082298
C13	H26	1.088759
C13	H25	1.090421
C13	H27	1.091055
C14	H29	1.089781
C14	H30	1.089838
C14	H28	1.090852
C16	C18	1.509995
C16	H32	1.094660
C16	H31	1.096388
C17	H34	1.090938
C17	C19	1.515971
C17	H33	1.093390
C18	H35	1.089573
C18	H36	1.089735
C18	H37	1.089779
C19	H39	1.090448
C19	H38	1.090217
C19	H40	1.090711

Total SCF energy

	Value	Units
Total Energy	-901.89723368	Eh
Nuclear Repulsion	1458.89638843	Eh
Electronic Energy	-2360.79362212	Eh
One Electron Energy	-4125.28818401	Eh
Two Electron Energy	1764.49456189	Eh
Potential Energy	-1799.89172868	Eh
Kinetic Energy	897.99449499	Eh
Virial Ratio	2.00434606
Dispersion correction	-0.016415271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54321	1.07720	-0.46601
y	3.49075	-4.19541	-0.70466
z	4.47092	-4.50324	-0.03231
μ [Debye]			2.14891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.89723368	Eh
Final Single Point Energy	-901.91364896
Nuclear Repulsion	1458.89638843	Eh
Dispersion correction	-0.016415271	Eh

Report data

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