diethofencarb_CONF214_gas

Title:	diethofencarb_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397135
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_CONF214_gas
O	-3.918823	-0.784847	-0.281544
O	2.223752	1.627645	-0.014609
O	3.768000	-0.653644	0.280320
O	-2.568913	1.021012	-0.347659
N	-1.757352	-1.105993	-0.083466
C	-0.374301	-0.922326	-0.001903
C	1.631707	0.406713	0.044812
C	-5.095482	0.024124	-0.437206
C	2.416162	-0.741510	0.170848
C	0.249881	0.322530	-0.042128
C	0.408207	-2.067508	0.137550
C	1.786117	-1.974399	0.214446
C	-5.498747	0.638274	0.890750
C	-6.163693	-0.893874	-0.997459
C	-2.731598	-0.167733	-0.246351
C	2.610981	2.164945	1.244651
C	4.461074	-0.441510	-0.942966
C	3.412681	3.420770	0.999426
C	5.915777	-0.189216	-0.624869
H	-4.884686	0.820835	-1.155131
H	-0.319524	1.232308	-0.150064
H	-0.058823	-3.044771	0.178046
H	2.385010	-2.869507	0.322514
H	-2.075697	-2.059172	-0.025034
H	-6.409948	1.224177	0.765653
H	-4.729052	1.305416	1.274785
H	-5.697769	-0.133920	1.635498
H	-6.396168	-1.703195	-0.304027
H	-7.080183	-0.330483	-1.171733
H	-5.856000	-1.331910	-1.946650
H	3.206789	1.439804	1.807426
H	1.718157	2.388940	1.840364
H	4.038179	0.409729	-1.484411
H	4.356559	-1.323566	-1.586685
H	4.321233	3.202988	0.437839
H	2.835368	4.159510	0.444234
H	3.704491	3.866515	1.950292
H	6.478536	-0.041709	-1.546513
H	6.033946	0.704493	-0.012042
H	6.358372	-1.030205	-0.091472

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	1.338496
O1	C8	1.436381
O2	C7	1.358206
O2	C16	1.422805
O3	C9	1.359107
O3	C17	1.421893
O4	C15	1.204095
N5	C15	1.362358
N5	C6	1.397575
N5	H24	1.006632
C6	C11	1.393990
C6	C10	1.393157
C7	C9	1.396306
C7	C10	1.387115
C8	H20	1.092977
C8	C13	1.517653
C8	C14	1.515810
C9	C12	1.385234
C10	H21	1.078688
C11	H22	1.083882
C11	C12	1.383191
C12	H23	1.082391
C13	H26	1.088573
C13	H25	1.090513
C13	H27	1.091120
C14	H30	1.089731
C14	H29	1.089832
C14	H28	1.090822
C16	C18	1.509952
C16	H31	1.094318
C16	H32	1.096441
C17	H33	1.093897
C17	C19	1.510298
C17	H34	1.096960
C18	H37	1.089949
C18	H35	1.090081
C18	H36	1.089617
C19	H40	1.089801
C19	H38	1.089901
C19	H39	1.090063

Total SCF energy

	Value	Units
Total Energy	-901.89814408	Eh
Nuclear Repulsion	1450.75422738	Eh
Electronic Energy	-2352.65237146	Eh
One Electron Energy	-4108.98031994	Eh
Two Electron Energy	1756.32794847	Eh
Potential Energy	-1799.88919448	Eh
Kinetic Energy	897.99105040	Eh
Virial Ratio	2.00435093
Dispersion correction	-0.016125800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.36572	-1.80939	-0.44366
y	6.04660	-6.75735	-0.71075
z	1.16844	-1.10531	0.06313
μ [Debye]			2.13570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.89814408	Eh
Final Single Point Energy	-901.91426988
Nuclear Repulsion	1450.75422738	Eh
Dispersion correction	-0.016125800	Eh

Report data

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