Fenpropathrin_CONF73_gas

Title:	Fenpropathrin_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412895
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_CONF73_gas
O	0.673198	1.459056	0.716558
O	0.768860	2.955894	-0.939578
O	-2.240878	-2.701033	-0.727811
N	-1.357924	1.191082	3.320270
C	3.485766	1.552196	-1.644727
C	3.884858	2.606960	-0.661398
C	2.719323	1.680261	-0.331175
C	2.838710	1.928473	-2.958432
C	4.320574	0.298857	-1.796630
C	5.125610	2.424610	0.187142
C	3.651854	4.070054	-0.962904
C	1.319358	2.129219	-0.263000
C	-0.720865	1.702888	0.837791
C	-1.512187	0.835499	-0.110458
C	-1.060085	1.411106	2.233074
C	-1.507155	-0.543512	0.064992
C	-2.198786	1.410508	-1.168010
C	-2.218445	-1.345911	-0.814526
C	-2.898349	0.596009	-2.047285
C	-2.916243	-0.775716	-1.874218
C	-2.115808	-3.319279	0.486086
C	-1.240442	-4.390682	0.570575
C	-2.874471	-2.936572	1.585138
C	-1.126812	-5.086729	1.764715
C	-2.741251	-3.632680	2.775803
C	-1.870119	-4.708311	2.872315
H	2.947552	0.912723	0.400010
H	2.225488	1.103897	-3.325017
H	2.203204	2.805727	-2.913607
H	3.615054	2.113913	-3.703129
H	3.721803	-0.499148	-2.238260
H	5.167222	0.481253	-2.461480
H	4.714923	-0.079184	-0.855780
H	5.284847	1.398894	0.513096
H	6.014747	2.739029	-0.362746
H	5.060136	3.040168	1.085624
H	3.570387	4.636727	-0.033628
H	4.508036	4.467610	-1.511322
H	2.759426	4.274859	-1.543998
H	-0.948284	2.757040	0.651646
H	-0.958912	-0.985135	0.888776
H	-2.179833	2.482337	-1.311787
H	-3.438668	1.035496	-2.874847
H	-3.465379	-1.414723	-2.553154
H	-0.660707	-4.676639	-0.297213
H	-3.561951	-2.103266	1.516756
H	-0.445773	-5.924982	1.828527
H	-3.327560	-3.329930	3.633023
H	-1.773878	-5.248119	3.804371

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	1.351360
O1	C13	1.420409
O2	C12	1.201748
O3	C18	1.358079
O3	C21	1.367997
N4	C15	1.148527
C5	C8	1.511981
C5	C9	1.513551
C5	C7	1.526189
C5	C6	1.496241
C6	C10	1.514179
C6	C11	1.511900
C6	C7	1.525218
C7	H27	1.084359
C7	C12	1.471772
C8	H30	1.091637
C8	H28	1.091032
C8	H29	1.084183
C9	H33	1.087945
C9	H31	1.091043
C9	H32	1.091836
C10	H36	1.091086
C10	H35	1.091696
C10	H34	1.087978
C11	H39	1.084455
C11	H38	1.091724
C11	H37	1.091471
C13	C14	1.509215
C13	C15	1.465272
C13	H40	1.094352
C14	C16	1.390136
C14	C17	1.385810
C16	H41	1.083615
C16	C18	1.386842
C17	C19	1.387776
C17	H42	1.081595
C18	C20	1.391040
C19	H43	1.081643
C19	C20	1.382715
C20	H44	1.082051
C21	C23	1.389226
C21	C22	1.386113
C22	H45	1.082091
C22	C24	1.386854
C23	C25	1.385640
C23	H46	1.082453
C24	C26	1.386536
C24	H47	1.081922
C25	C26	1.387504
C25	H48	1.081777
C26	H49	1.081380

Total SCF energy

	Value	Units
Total Energy	-1132.67591814	Eh
Nuclear Repulsion	2234.16537852	Eh
Electronic Energy	-3366.84129666	Eh
One Electron Energy	-5977.07108324	Eh
Two Electron Energy	2610.22978658	Eh
Potential Energy	-2260.40646564	Eh
Kinetic Energy	1127.73054750	Eh
Virial Ratio	2.00438524
Dispersion correction	-0.023787132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.86980	-28.03613	0.83368
y	9.09253	-9.31953	-0.22700
z	-11.21496	10.22476	-0.99020
μ [Debye]			3.34036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67591814	Eh
Final Single Point Energy	-1132.69970527
Nuclear Repulsion	2234.16537852	Eh
Dispersion correction	-0.023787132	Eh

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