Fenpropathrin_CONF23_gas

Title:	Fenpropathrin_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419835
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF23_gas
O	0.204922	1.520220	-1.429097
O	0.309697	2.178357	0.698121
O	-2.553018	-2.451598	0.255541
N	-1.431029	4.504112	-1.149964
C	3.364285	1.542610	0.537208
C	2.777838	0.179443	0.737948
C	2.201203	1.098373	-0.337655
C	3.186311	2.623707	1.580354
C	4.691986	1.697561	-0.175279
C	3.501842	-1.048885	0.231496
C	1.968388	-0.142142	1.973707
C	0.845504	1.662247	-0.240638
C	-1.147183	1.924739	-1.471395
C	-2.058612	1.085747	-0.597097
C	-1.285697	3.368632	-1.242672
C	-1.831251	-0.287327	-0.554583
C	-3.135598	1.638581	0.072985
C	-2.692879	-1.101304	0.165371
C	-3.995296	0.808584	0.780653
C	-3.784775	-0.554749	0.832072
C	-1.384554	-3.036430	-0.153054
C	-1.239270	-3.451731	-1.468126
C	-0.373932	-3.245753	0.772957
C	-0.065935	-4.082174	-1.855892
C	0.791772	-3.884288	0.376874
C	0.951770	-4.298024	-0.937928
H	2.468969	0.822035	-1.351725
H	3.203049	3.607731	1.109804
H	2.265211	2.557276	2.147616
H	4.019716	2.583911	2.284303
H	4.815280	1.024160	-1.021169
H	4.793656	2.714362	-0.557716
H	5.520624	1.520718	0.513073
H	4.043552	-0.883396	-0.697464
H	4.220723	-1.401469	0.974138
H	2.788335	-1.854408	0.049872
H	1.389496	0.688773	2.363050
H	1.267075	-0.949807	1.756155
H	2.634105	-0.487191	2.767253
H	-1.432678	1.760923	-2.515253
H	-0.985594	-0.714561	-1.078236
H	-3.307597	2.706245	0.060591
H	-4.836744	1.237381	1.307982
H	-4.450232	-1.202266	1.387354
H	-2.041102	-3.286657	-2.176243
H	-0.510239	-2.923436	1.797295
H	0.051191	-4.407298	-2.881068
H	1.577150	-4.058420	1.100842
H	1.862391	-4.795363	-1.243468

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	C13	1.411953
O1	C12	1.357554
O2	C12	1.197801
O3	C18	1.360509
O3	C21	1.369046
N4	C15	1.148491
C5	C8	1.512812
C5	C9	1.514740
C5	C7	1.521674
C5	C6	1.497478
C6	C10	1.513098
C6	C11	1.511862
C6	C7	1.527698
C7	H27	1.084619
C7	C12	1.471491
C8	H28	1.090872
C8	H29	1.083801
C8	H30	1.091646
C9	H33	1.091670
C9	H32	1.091091
C9	H31	1.088210
C10	H35	1.092073
C10	H36	1.091305
C10	H34	1.088027
C11	H39	1.091766
C11	H37	1.084953
C11	H38	1.091555
C13	C14	1.516248
C13	C15	1.468444
C13	H40	1.094524
C14	C16	1.392420
C14	C17	1.383667
C16	C18	1.386829
C16	H41	1.082533
C17	H42	1.081501
C17	C19	1.388802
C18	C20	1.391204
C19	H43	1.081655
C19	C20	1.380449
C20	H44	1.081873
C21	C22	1.386722
C21	C23	1.386604
C22	H45	1.082411
C22	C24	1.387276
C23	C25	1.386894
C23	H46	1.082468
C24	H47	1.081855
C24	C26	1.387434
C25	C26	1.387617
C25	H48	1.082252
C26	H49	1.081634

Total SCF energy

	Value	Units
Total Energy	-1132.67113594	Eh
Nuclear Repulsion	2338.98767961	Eh
Electronic Energy	-3471.65881555	Eh
One Electron Energy	-6186.59795903	Eh
Two Electron Energy	2714.93914348	Eh
Potential Energy	-2260.40119945	Eh
Kinetic Energy	1127.73006351	Eh
Virial Ratio	2.00438143
Dispersion correction	-0.027329817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.97506	-27.01671	0.95835
y	-4.54659	2.65950	-1.88709
z	7.51719	-7.86708	-0.34989
μ [Debye]			5.45272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67113594	Eh
Final Single Point Energy	-1132.69846576
Nuclear Repulsion	2338.98767961	Eh
Dispersion correction	-0.027329817	Eh

Report data

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