Fenpropathrin_CONF101_gas

Title:	Fenpropathrin_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413052
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_CONF101_gas
O	0.615448	1.492348	0.755160
O	0.748914	2.836710	-1.023889
O	-2.327714	-2.623772	-0.743712
N	-1.475044	1.320104	3.311920
C	3.481926	1.348337	-1.518139
C	3.851289	2.530905	-0.678838
C	2.690991	1.641671	-0.246288
C	2.849736	1.534642	-2.879287
C	4.336065	0.098531	-1.487156
C	5.078685	2.478292	0.206804
C	3.610189	3.937725	-1.178537
C	1.285660	2.078557	-0.261879
C	-0.774809	1.769064	0.833952
C	-1.575838	0.907063	-0.111976
C	-1.151530	1.512511	2.226940
C	-1.565349	-0.473684	0.052182
C	-2.289947	1.490994	-1.145211
C	-2.300583	-1.268070	-0.815249
C	-3.014404	0.684594	-2.011715
C	-3.027587	-0.688043	-1.850395
C	-2.080320	-3.260124	0.442092
C	-1.135219	-4.273640	0.443581
C	-2.787925	-2.948109	1.595946
C	-0.901163	-4.986521	1.610124
C	-2.534916	-3.659110	2.757926
C	-1.594379	-4.679680	2.770845
H	2.913221	0.979680	0.583432
H	2.246393	0.662083	-3.135850
H	2.207305	2.404382	-2.963935
H	3.633818	1.622464	-3.633964
H	5.191077	0.203840	-2.157881
H	4.720093	-0.143380	-0.498270
H	3.755636	-0.760875	-1.826334
H	4.994047	3.215247	1.006992
H	5.235708	1.510390	0.678419
H	5.976322	2.717061	-0.366918
H	2.728110	4.051412	-1.798978
H	3.502529	4.622407	-0.335406
H	4.474409	4.268618	-1.757987
H	-0.972119	2.824958	0.623344
H	-0.994687	-0.921094	0.857241
H	-2.273893	2.563946	-1.280729
H	-3.577323	1.131464	-2.820015
H	-3.595057	-1.321231	-2.519609
H	-0.597493	-4.503591	-0.466805
H	-3.527602	-2.157523	1.589203
H	-0.167265	-5.781622	1.609818
H	-3.082170	-3.413612	3.658182
H	-1.404921	-5.232386	3.680880

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	C12	1.351737
O1	C13	1.419716
O2	C12	1.201479
O3	C18	1.357859
O3	C21	1.368312
N4	C15	1.148418
C5	C7	1.526181
C5	C9	1.514110
C5	C8	1.512315
C5	C6	1.496437
C6	C7	1.524509
C6	C10	1.514474
C6	C11	1.512273
C7	C12	1.471757
C7	H27	1.084460
C8	H30	1.091803
C8	H28	1.091424
C8	H29	1.084588
C9	H32	1.088069
C9	H31	1.091791
C9	H33	1.091109
C10	H34	1.091131
C10	H36	1.091751
C10	H35	1.088077
C11	H37	1.084405
C11	H39	1.091846
C11	H38	1.091444
C13	C14	1.509792
C13	C15	1.465658
C13	H40	1.094623
C14	C16	1.390511
C14	C17	1.385100
C16	H41	1.083490
C16	C18	1.387103
C17	C19	1.387785
C17	H42	1.081596
C18	C20	1.391579
C19	H43	1.081628
C19	C20	1.382147
C20	H44	1.082034
C21	C23	1.389042
C21	C22	1.385797
C22	H45	1.082049
C22	C24	1.387013
C23	C25	1.385544
C23	H46	1.082679
C24	C26	1.386352
C24	H47	1.082031
C25	C26	1.387926
C25	H48	1.081766
C26	H49	1.081454

Total SCF energy

	Value	Units
Total Energy	-1132.67575967	Eh
Nuclear Repulsion	2240.75419775	Eh
Electronic Energy	-3373.42995743	Eh
One Electron Energy	-5990.26491177	Eh
Two Electron Energy	2616.83495434	Eh
Potential Energy	-2260.40108608	Eh
Kinetic Energy	1127.72532641	Eh
Virial Ratio	2.00438975
Dispersion correction	-0.023852041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.36299	-28.46294	0.90005
y	7.82114	-8.09013	-0.26899
z	-10.81509	9.88158	-0.93351
μ [Debye]			3.36622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67575967	Eh
Final Single Point Energy	-1132.69961171
Nuclear Repulsion	2240.75419775	Eh
Dispersion correction	-0.023852041	Eh

Report data

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