diethofencarb_CONF177_gas

Title:	diethofencarb_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397141
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_CONF177_gas
O	-3.739062	-0.635662	-0.214912
O	2.375913	1.756695	0.365067
O	3.970293	-0.476189	-0.208017
O	-2.403710	1.112158	0.287643
N	-1.569921	-0.915942	-0.378749
C	-0.185469	-0.732291	-0.329300
C	1.813834	0.566984	0.026688
C	-4.922337	0.109787	0.112572
C	2.612330	-0.548117	-0.242554
C	0.428695	0.475426	-0.009699
C	0.611392	-1.835077	-0.631479
C	1.989756	-1.740082	-0.580762
C	-5.166296	0.078082	1.610455
C	-6.053174	-0.524128	-0.672649
C	-2.555225	-0.029692	-0.063641
C	2.949930	2.496183	-0.709480
C	4.550327	-0.441279	1.092816
C	1.912497	3.054985	-1.663377
C	4.390232	-1.743548	1.851796
H	-4.789629	1.145347	-0.210358
H	-0.150920	1.355089	0.221392
H	0.155460	-2.782533	-0.894875
H	2.600857	-2.604360	-0.806724
H	-1.879660	-1.835055	-0.648229
H	-6.081383	0.621157	1.848616
H	-4.352634	0.549447	2.159414
H	-5.283106	-0.946333	1.967222
H	-6.209615	-1.563031	-0.379288
H	-6.980349	0.017976	-0.487865
H	-5.858826	-0.495554	-1.744642
H	3.677551	1.885988	-1.252133
H	3.498212	3.309172	-0.231942
H	4.140906	0.389074	1.674863
H	5.607820	-0.232284	0.925812
H	1.192180	3.685927	-1.142747
H	2.404597	3.662652	-2.424027
H	1.364190	2.265493	-2.177377
H	4.815836	-2.581571	1.299234
H	4.908238	-1.675640	2.809309
H	3.343844	-1.966664	2.061020

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	1.338489
O1	C8	1.436342
O2	C16	1.425128
O2	C7	1.358619
O3	C17	1.424719
O3	C9	1.360305
O4	C15	1.204234
N5	C15	1.362188
N5	C6	1.397455
N5	H24	1.006641
C6	C11	1.393713
C6	C10	1.392093
C7	C9	1.397690
C7	C10	1.388639
C8	H20	1.092831
C8	C13	1.517951
C8	C14	1.515656
C9	C12	1.386638
C10	H21	1.078501
C11	H22	1.083939
C11	C12	1.382564
C12	H23	1.082349
C13	H26	1.088847
C13	H25	1.090429
C13	H27	1.091033
C14	H28	1.090804
C14	H30	1.089842
C14	H29	1.089805
C16	H32	1.090691
C16	H31	1.093729
C16	C18	1.516063
C17	H34	1.090807
C17	C19	1.515779
C17	H33	1.093568
C18	H35	1.089954
C18	H36	1.090876
C18	H37	1.090016
C19	H38	1.090296
C19	H40	1.090176
C19	H39	1.090767

Total SCF energy

	Value	Units
Total Energy	-901.89609571	Eh
Nuclear Repulsion	1470.99887952	Eh
Electronic Energy	-2372.89497524	Eh
One Electron Energy	-4149.52627054	Eh
Two Electron Energy	1776.63129531	Eh
Potential Energy	-1799.88335510	Eh
Kinetic Energy	897.98725939	Eh
Virial Ratio	2.00435289
Dispersion correction	-0.016963381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.07878	3.59595	-0.48282
y	1.51662	-2.24327	-0.72665
z	2.52372	-2.68247	-0.15875
μ [Debye]			2.25396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.89609571	Eh
Final Single Point Energy	-901.91305909
Nuclear Repulsion	1470.99887952	Eh
Dispersion correction	-0.016963381	Eh

Report data

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