diethofencarb_CONF7_gas

Title:	diethofencarb_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397129
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_CONF7_gas
O	-3.740908	-0.664111	0.238657
O	2.462816	1.647035	-0.449664
O	3.926326	-0.609342	-0.507870
O	-2.397995	1.139627	0.061637
N	-1.585655	-1.005115	0.035058
C	-0.202805	-0.841297	-0.091007
C	1.795201	0.487138	-0.326477
C	-4.918688	0.152570	0.324599
C	2.580379	-0.676100	-0.339979
C	0.414095	0.404961	-0.197292
C	0.571930	-1.994475	-0.114865
C	1.949423	-1.900099	-0.233121
C	-5.964996	-0.693971	1.021602
C	-5.362065	0.597275	-1.056994
C	-2.557008	-0.054457	0.105010
C	1.738668	2.858079	-0.511325
C	4.683230	-0.218941	0.629734
C	2.730377	3.982354	-0.698563
C	4.660735	-1.245701	1.744886
H	-4.695924	1.032660	0.933515
H	-0.191262	1.296047	-0.183909
H	0.108507	-2.970902	-0.038450
H	2.551966	-2.798763	-0.259199
H	-1.906056	-1.957604	0.093297
H	-6.881030	-0.117750	1.150166
H	-5.628826	-1.010874	2.008662
H	-6.209568	-1.583780	0.439888
H	-4.608434	1.215878	-1.541425
H	-5.575102	-0.261150	-1.695771
H	-6.274133	1.189991	-0.979118
H	1.159511	3.008693	0.407462
H	1.025872	2.834747	-1.343729
H	4.350630	0.752991	1.005622
H	5.701379	-0.089727	0.260222
H	2.202839	4.934052	-0.756061
H	3.430407	4.035686	0.134812
H	3.300828	3.855584	-1.617900
H	5.321236	-0.925598	2.551996
H	3.662861	-1.367559	2.166813
H	5.005797	-2.219238	1.395549

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	1.338342
O1	C8	1.435799
O2	C7	1.343966
O2	C16	1.412381
O3	C17	1.421077
O3	C9	1.358020
O4	C15	1.205406
N5	H24	1.006620
N5	C6	1.398214
N5	C15	1.360945
C6	C11	1.389461
C6	C10	1.394640
C7	C9	1.403499
C7	C10	1.389567
C8	H20	1.093143
C8	C14	1.517612
C8	C13	1.515653
C9	C12	1.381194
C10	H21	1.077344
C11	H22	1.083517
C11	C12	1.385777
C12	H23	1.082282
C13	H25	1.089806
C13	H26	1.089828
C13	H27	1.090856
C14	H28	1.088716
C14	H30	1.090525
C14	H29	1.091015
C16	H32	1.096138
C16	C18	1.510807
C16	H31	1.096484
C17	H34	1.090808
C17	C19	1.516017
C17	H33	1.093877
C18	H37	1.089342
C18	H35	1.089647
C18	H36	1.089679
C19	H40	1.090357
C19	H39	1.090240
C19	H38	1.090942

Total SCF energy

	Value	Units
Total Energy	-901.90048058	Eh
Nuclear Repulsion	1460.21977834	Eh
Electronic Energy	-2362.12025892	Eh
One Electron Energy	-4127.84539838	Eh
Two Electron Energy	1765.72513946	Eh
Potential Energy	-1799.89602877	Eh
Kinetic Energy	897.99554819	Eh
Virial Ratio	2.00434850
Dispersion correction	-0.015895521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.12307	3.33084	-0.79222
y	6.15249	-6.32450	-0.17201
z	4.07309	-3.56839	0.50470
μ [Debye]			2.42729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.90048058	Eh
Final Single Point Energy	-901.91637611
Nuclear Repulsion	1460.21977834	Eh
Dispersion correction	-0.015895521	Eh

Report data

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