diethofencarb_CONF19_gas

Title:	diethofencarb_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397139
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_CONF19_gas
O	-3.855309	-0.766101	0.094243
O	2.350726	1.646156	-0.003672
O	3.831884	-0.459375	0.042591
O	-2.525484	1.053801	0.009940
N	-1.683724	-1.077130	0.092347
C	-0.295174	-0.891691	0.077868
C	1.690207	0.477768	0.030918
C	-5.042823	0.039819	0.062089
C	2.501328	-0.673588	0.056049
C	0.310076	0.367927	0.042555
C	0.501093	-2.023297	0.102536
C	1.887905	-1.910904	0.092113
C	-6.143202	-0.810619	0.665194
C	-5.358028	0.469353	-1.359190
C	-2.669938	-0.142364	0.058876
C	1.613117	2.848907	-0.030727
C	4.690037	-1.574320	0.065750
C	2.596121	3.995701	-0.075455
C	6.115126	-1.071523	0.046803
H	-4.886135	0.926537	0.681762
H	-0.308388	1.249836	0.024519
H	0.055685	-3.010585	0.130292
H	2.474819	-2.818629	0.112463
H	-1.992608	-2.034105	0.134726
H	-6.320152	-1.710412	0.074466
H	-7.073634	-0.244059	0.695825
H	-5.901778	-1.111336	1.684545
H	-4.567487	1.091455	-1.775002
H	-5.499888	-0.397183	-2.006859
H	-6.279576	1.052192	-1.374789
H	0.973976	2.928714	0.856877
H	0.954657	2.877545	-0.907238
H	4.505997	-2.222541	-0.800974
H	4.514672	-2.179222	0.964976
H	3.223251	3.943678	-0.964783
H	2.057350	4.942733	-0.096951
H	3.243730	3.995466	0.800638
H	6.806112	-1.914138	0.064049
H	6.315237	-0.488679	-0.851487
H	6.323471	-0.445836	0.913863

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	1.339927
O1	C8	1.435524
O2	C7	1.342614
O2	C16	1.411173
O3	C9	1.347757
O3	C17	1.407148
O4	C15	1.205849
N5	C6	1.400953
N5	H24	1.006482
N5	C15	1.359237
C6	C11	1.383901
C6	C10	1.397931
C7	C9	1.408606
C7	C10	1.384544
C8	H20	1.093076
C8	C14	1.517856
C8	C13	1.515854
C9	C12	1.381499
C10	H21	1.077305
C11	H22	1.083465
C11	C12	1.391398
C12	H23	1.081132
C13	H26	1.089785
C13	H27	1.089859
C13	H25	1.090825
C14	H28	1.088515
C14	H30	1.090502
C14	H29	1.091093
C16	H32	1.096659
C16	C18	1.511104
C16	H31	1.096682
C17	H34	1.097846
C17	C19	1.511305
C17	H33	1.097849
C18	H35	1.089451
C18	H36	1.089773
C18	H37	1.089466
C19	H38	1.089844
C19	H39	1.089347
C19	H40	1.089351

Total SCF energy

	Value	Units
Total Energy	-901.90296515	Eh
Nuclear Repulsion	1443.03467768	Eh
Electronic Energy	-2344.93764283	Eh
One Electron Energy	-4093.53872198	Eh
Two Electron Energy	1748.60107915	Eh
Potential Energy	-1799.89076522	Eh
Kinetic Energy	897.98780007	Eh
Virial Ratio	2.00435993
Dispersion correction	-0.014608217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35412	0.97651	-0.37761
y	4.01260	-4.73666	-0.72407
z	-1.53169	1.54987	0.01818
μ [Debye]			2.07619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.90296515	Eh
Final Single Point Energy	-901.91757337
Nuclear Repulsion	1443.03467768	Eh
Dispersion correction	-0.014608217	Eh

Report data

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