Fenpropathrin_CONF710_gas

Title:	Fenpropathrin_CONF710_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419717
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_CONF710_gas
O	0.419276	1.810006	0.306337
O	0.396412	3.087053	-1.520534
O	-2.793016	-2.386368	-0.458052
N	-1.387946	1.814377	3.065391
C	3.484301	1.899037	0.147860
C	3.109159	0.699795	-0.669401
C	2.428297	2.036528	-0.944634
C	3.129702	1.982479	1.616182
C	4.790858	2.617349	-0.120563
C	4.036047	0.207280	-1.762212
C	2.362674	-0.461615	-0.051887
C	1.000882	2.368521	-0.771420
C	-0.962827	2.080848	0.500451
C	-1.833890	1.147391	-0.304113
C	-1.191203	1.927462	1.939610
C	-1.877524	-0.203707	0.021804
C	-2.561948	1.638858	-1.375944
C	-2.662183	-1.062251	-0.734621
C	-3.352790	0.771877	-2.116201
C	-3.403134	-0.574393	-1.805730
C	-1.786355	-3.049416	0.188857
C	-0.491784	-3.057128	-0.313942
C	-2.103601	-3.760245	1.335205
C	0.489812	-3.776368	0.348290
C	-1.114360	-4.486512	1.982139
C	0.184086	-4.493315	1.496622
H	2.789356	2.532984	-1.838789
H	2.230784	1.449352	1.904400
H	3.953168	1.576249	2.206707
H	3.000779	3.023753	1.916054
H	4.743810	3.637211	0.264061
H	5.616915	2.113537	0.384976
H	5.042350	2.684789	-1.176822
H	4.820282	-0.427004	-1.344025
H	3.479487	-0.391339	-2.485323
H	4.520019	1.008370	-2.316664
H	1.721255	-0.206756	0.783736
H	1.736819	-0.947897	-0.802285
H	3.080719	-1.203505	0.303392
H	-1.191765	3.117274	0.234706
H	-1.317829	-0.578523	0.870694
H	-2.505537	2.686526	-1.637924
H	-3.926827	1.147690	-2.952275
H	-4.015732	-1.255579	-2.381395
H	-0.254777	-2.508693	-1.216884
H	-3.117896	-3.744283	1.711452
H	1.498917	-3.780772	-0.042217
H	-1.362358	-5.042627	2.876318
H	0.953303	-5.056496	2.007212

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	1.346018
O1	C13	1.421705
O2	C12	1.201184
O3	C21	1.368024
O3	C18	1.359005
N4	C15	1.148425
C5	C8	1.512836
C5	C9	1.514963
C5	C7	1.525645
C5	C6	1.498942
C6	C11	1.512427
C6	C10	1.515232
C6	C7	1.525182
C7	H27	1.084595
C7	C12	1.475715
C8	H28	1.084134
C8	H29	1.091714
C8	H30	1.091236
C9	H33	1.087878
C9	H31	1.090994
C9	H32	1.091681
C10	H36	1.087838
C10	H34	1.091889
C10	H35	1.091326
C11	H37	1.083807
C11	H39	1.091885
C11	H38	1.091449
C13	C14	1.509111
C13	H40	1.094172
C13	C15	1.465217
C14	C16	1.390536
C14	C17	1.385796
C16	H41	1.083679
C16	C18	1.387432
C17	H42	1.081399
C17	C19	1.387468
C18	C20	1.390787
C19	C20	1.382523
C19	H43	1.081561
C20	H44	1.081980
C21	C22	1.388805
C21	C23	1.385654
C22	H45	1.082708
C22	C24	1.385420
C23	H46	1.081948
C23	C25	1.387294
C24	H47	1.082039
C24	C26	1.387857
C25	H48	1.081815
C25	C26	1.386267
C26	H49	1.081466

Total SCF energy

	Value	Units
Total Energy	-1132.67092261	Eh
Nuclear Repulsion	2309.97524679	Eh
Electronic Energy	-3442.64616940	Eh
One Electron Energy	-6128.31386571	Eh
Two Electron Energy	2685.66769631	Eh
Potential Energy	-2260.40034277	Eh
Kinetic Energy	1127.72942016	Eh
Virial Ratio	2.00438182
Dispersion correction	-0.026950173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.46293	-28.44664	1.01628
y	-0.03312	-0.60368	-0.63680
z	-2.36509	1.59621	-0.76888
μ [Debye]			3.62107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67092261	Eh
Final Single Point Energy	-1132.69787278
Nuclear Repulsion	2309.97524679	Eh
Dispersion correction	-0.026950173	Eh

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