Fenpropathrin_CONF483_gas

Title:	Fenpropathrin_CONF483_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459408
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF483_gas
O	0.901482	2.407287	1.000373
O	0.995677	2.127680	-1.213769
O	-2.530822	-2.108185	-0.627455
N	-1.595180	2.892291	3.117793
C	4.112838	2.264019	-0.769613
C	3.720302	3.689742	-0.999036
C	2.941269	2.854344	0.011030
C	3.880106	1.221629	-1.840247
C	5.344938	1.934982	0.046361
C	4.553772	4.811424	-0.415932
C	3.090224	4.112417	-2.306549
C	1.546788	2.427474	-0.190491
C	-0.434584	1.941303	0.977854
C	-0.518913	0.431975	0.970364
C	-1.067054	2.482658	2.183869
C	-1.476469	-0.186775	0.185309
C	0.324671	-0.323728	1.774866
C	-1.597846	-1.569847	0.201122
C	0.203339	-1.703152	1.772417
C	-0.752911	-2.336786	0.993375
C	-3.159341	-3.273252	-0.286229
C	-3.739341	-3.450147	0.963641
C	-3.255048	-4.259634	-1.255622
C	-4.415278	-4.628791	1.236370
C	-3.944363	-5.429433	-0.973107
C	-4.521891	-5.621606	0.272694
H	3.161855	3.081652	1.048230
H	4.743124	1.191149	-2.508163
H	3.781401	0.233178	-1.388362
H	2.995604	1.386714	-2.445472
H	5.269564	0.923690	0.449207
H	6.239217	1.973627	-0.578759
H	5.501676	2.605803	0.888365
H	5.399099	5.039624	-1.068018
H	3.952941	5.717950	-0.327860
H	4.950031	4.592737	0.573545
H	2.445176	3.367326	-2.758828
H	2.491438	5.013031	-2.160592
H	3.875824	4.356770	-3.024230
H	-0.971417	2.340499	0.110753
H	-2.131836	0.393911	-0.452091
H	1.069255	0.154822	2.396805
H	0.862510	-2.300783	2.387812
H	-0.831723	-3.415939	1.001136
H	-3.671356	-2.673233	1.714564
H	-2.800121	-4.101460	-2.224533
H	-4.869501	-4.765812	2.208763
H	-4.024067	-6.196272	-1.732241
H	-5.055555	-6.536636	0.490689

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	1.354616
O1	C13	1.415175
O2	C12	1.200291
O3	C18	1.358967
O3	C21	1.367060
N4	C15	1.148447
C5	C8	1.512282
C5	C9	1.513985
C5	C6	1.496464
C5	C7	1.526585
C6	C7	1.524800
C6	C10	1.514217
C6	C11	1.511702
C7	H27	1.084486
C7	C12	1.472211
C8	H28	1.091715
C8	H30	1.084387
C8	H29	1.091319
C9	H33	1.087905
C9	H32	1.091789
C9	H31	1.091182
C10	H35	1.091121
C10	H36	1.088076
C10	H34	1.091728
C11	H39	1.091761
C11	H38	1.091308
C11	H37	1.084345
C13	C14	1.511701
C13	C15	1.465454
C13	H40	1.095176
C14	C17	1.389224
C14	C16	1.384224
C16	C18	1.388478
C16	H41	1.083042
C17	C19	1.384752
C17	H42	1.081769
C18	C20	1.389164
C19	H43	1.081841
C19	C20	1.386655
C20	H44	1.082055
C21	C23	1.386302
C21	C22	1.389196
C22	H45	1.082637
C22	C24	1.385812
C23	H46	1.082019
C23	C25	1.386867
C24	H47	1.081962
C24	C26	1.387703
C25	C26	1.386539
C25	H48	1.081979
C26	H49	1.081480

Total SCF energy

	Value	Units
Total Energy	-1132.67502498	Eh
Nuclear Repulsion	2179.62621563	Eh
Electronic Energy	-3312.30124061	Eh
One Electron Energy	-5867.81942117	Eh
Two Electron Energy	2555.51818056	Eh
Potential Energy	-2260.39893594	Eh
Kinetic Energy	1127.72391096	Eh
Virial Ratio	2.00439036
Dispersion correction	-0.023250560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.73209	-28.52977	1.20232
y	9.41351	-10.33425	-0.92074
z	-10.24334	9.65636	-0.58698
μ [Debye]			4.12828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67502498	Eh
Final Single Point Energy	-1132.69827554
Nuclear Repulsion	2179.62621563	Eh
Dispersion correction	-0.023250560	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License