diethofencarb_CONF48_gas

Title:	diethofencarb_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397131
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_CONF48_gas
O	-3.851757	0.188789	-0.051494
O	2.903959	1.623495	-0.758119
O	3.811073	-0.624489	0.114320
O	-2.700482	-1.626558	0.632103
N	-1.657945	0.268801	-0.121192
C	-0.298363	-0.053735	-0.021225
C	1.971983	0.733784	-0.370735
C	-5.106964	-0.455132	0.215490
C	2.469118	-0.499105	0.094717
C	0.605518	0.938903	-0.421225
C	0.189251	-1.262963	0.438231
C	1.566671	-1.467644	0.488499
C	-5.495547	-1.358718	-0.940081
C	-6.112631	0.655317	0.444699
C	-2.731036	-0.504445	0.195454
C	2.530485	2.939674	-1.097465
C	4.359804	-1.843044	0.557794
C	2.217536	3.799180	0.114082
C	5.865248	-1.738294	0.481207
H	-5.011968	-1.053230	1.125215
H	0.214182	1.882923	-0.780516
H	-0.473786	-2.048138	0.759384
H	1.915793	-2.423940	0.852699
H	-1.870885	1.187323	-0.472667
H	-6.462737	-1.821229	-0.739900
H	-4.771877	-2.159207	-1.084555
H	-5.582436	-0.792145	-1.868588
H	-5.818649	1.294732	1.276937
H	-6.228412	1.278409	-0.443222
H	-7.086963	0.227912	0.681379
H	1.698039	2.945046	-1.811036
H	3.392585	3.347403	-1.625947
H	4.005623	-2.675099	-0.064312
H	4.048042	-2.055273	1.588696
H	3.067807	3.828085	0.794522
H	2.005310	4.821106	-0.202221
H	1.354733	3.436015	0.671668
H	6.317982	-2.670432	0.819030
H	6.196631	-1.552491	-0.539775
H	6.237558	-0.933705	1.114262

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	C8	1.435778
O1	C15	1.340736
O2	C7	1.345448
O2	C16	1.409598
O3	C9	1.347942
O3	C17	1.408066
O4	C15	1.204464
N5	C6	1.400888
N5	H24	1.006261
N5	C15	1.360036
C6	C10	1.400832
C6	C11	1.382425
C7	C9	1.408476
C7	C10	1.382697
C8	H20	1.092861
C8	C13	1.517501
C8	C14	1.515586
C9	C12	1.381138
C10	H21	1.083239
C11	H22	1.076688
C11	C12	1.393451
C12	H23	1.081217
C13	H26	1.088739
C13	H27	1.091183
C13	H25	1.090617
C14	H28	1.089907
C14	H30	1.089961
C14	H29	1.090895
C16	H31	1.096439
C16	H32	1.090299
C16	C18	1.518069
C17	H34	1.097723
C17	C19	1.511026
C17	H33	1.097623
C18	H37	1.089596
C18	H36	1.090605
C18	H35	1.089401
C19	H39	1.089377
C19	H40	1.089375
C19	H38	1.089942

Total SCF energy

	Value	Units
Total Energy	-901.89919029	Eh
Nuclear Repulsion	1441.03851551	Eh
Electronic Energy	-2342.93770580	Eh
One Electron Energy	-4089.40906607	Eh
Two Electron Energy	1746.47136027	Eh
Potential Energy	-1799.88793747	Eh
Kinetic Energy	897.98874718	Eh
Virial Ratio	2.00435467
Dispersion correction	-0.014949080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.75034	2.48864	-0.26170
y	3.84877	-2.95386	0.89490
z	0.08340	-0.31179	-0.22840
μ [Debye]			2.44000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.89919029	Eh
Final Single Point Energy	-901.91413937
Nuclear Repulsion	1441.03851551	Eh
Dispersion correction	-0.014949080	Eh

Report data

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