Fenpropathrin_CONF171_gas

Title:	Fenpropathrin_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459332
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_CONF171_gas
O	0.735731	1.649764	-0.332934
O	2.736558	0.642609	-0.392331
O	-2.840297	-2.892522	1.419818
N	-1.145341	0.751945	-2.937623
C	3.741598	3.295264	0.986022
C	3.879558	3.559444	-0.479513
C	2.565367	3.000471	0.058786
C	4.510851	2.169800	1.640358
C	3.540079	4.444838	1.950378
C	3.814611	4.975922	-1.010706
C	4.794700	2.709469	-1.331393
C	2.090101	1.641315	-0.239966
C	0.081105	0.441328	-0.647205
C	-0.932738	0.066580	0.411999
C	-0.598999	0.628501	-1.934645
C	-1.386694	-1.244757	0.431080
C	-1.434274	0.998594	1.307475
C	-2.367368	-1.621843	1.338008
C	-2.392324	0.600207	2.228786
C	-2.869573	-0.698261	2.245675
C	-2.980389	-3.650547	0.290126
C	-2.640110	-4.991822	0.381296
C	-3.494199	-3.130210	-0.891510
C	-2.817937	-5.817166	-0.718642
C	-3.654087	-3.964523	-1.986669
C	-3.318208	-5.308319	-1.907559
H	1.758314	3.722606	0.112393
H	4.639208	1.290228	1.019044
H	5.502241	2.526336	1.926204
H	4.004239	1.850207	2.552567
H	2.911112	5.240292	1.556078
H	3.069897	4.087494	2.867901
H	4.499801	4.887674	2.223715
H	3.540696	4.966460	-2.066738
H	3.088430	5.602940	-0.497358
H	4.788942	5.461412	-0.928011
H	5.795852	3.144946	-1.327085
H	4.880012	1.676572	-1.013233
H	4.447405	2.701984	-2.365828
H	0.807679	-0.369645	-0.763532
H	-0.982174	-1.969444	-0.266175
H	-1.088921	2.022110	1.293341
H	-2.785859	1.319043	2.934991
H	-3.626990	-1.004736	2.954677
H	-2.245060	-5.380714	1.310555
H	-3.767439	-2.085199	-0.962639
H	-2.555319	-6.864144	-0.644504
H	-4.049188	-3.556339	-2.907370
H	-3.447502	-5.953543	-2.765722

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	1.409829
O1	C12	1.357583
O2	C12	1.199390
O3	C21	1.367637
O3	C18	1.358300
N4	C15	1.148779
C5	C9	1.513973
C5	C6	1.495532
C5	C8	1.512143
C5	C7	1.526496
C6	C10	1.514197
C6	C11	1.511834
C6	C7	1.526209
C7	C12	1.470522
C7	H27	1.084291
C8	H29	1.091641
C8	H28	1.084506
C8	H30	1.091293
C9	H33	1.091734
C9	H31	1.088034
C9	H32	1.091153
C10	H36	1.091723
C10	H35	1.088125
C10	H34	1.091019
C11	H37	1.091771
C11	H39	1.091204
C11	H38	1.084149
C13	H40	1.095043
C13	C15	1.468018
C13	C14	1.513350
C14	C17	1.386386
C14	C16	1.387820
C16	H41	1.083961
C16	C18	1.387960
C17	C19	1.387583
C17	H42	1.080302
C18	C20	1.388911
C19	H43	1.081814
C19	C20	1.383500
C20	H44	1.081800
C21	C22	1.386766
C21	C23	1.389610
C22	C24	1.386607
C22	H45	1.082046
C23	H46	1.082482
C23	C25	1.386007
C24	H47	1.081955
C24	C26	1.386622
C25	H48	1.081855
C25	C26	1.387394
C26	H49	1.081423

Total SCF energy

	Value	Units
Total Energy	-1132.67448793	Eh
Nuclear Repulsion	2178.68353559	Eh
Electronic Energy	-3311.35802352	Eh
One Electron Energy	-5865.89104335	Eh
Two Electron Energy	2554.53301983	Eh
Potential Energy	-2260.40119783	Eh
Kinetic Energy	1127.72670989	Eh
Virial Ratio	2.00438739
Dispersion correction	-0.022970652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.31973	-26.74484	0.57489
y	21.76728	-21.22969	0.53759
z	3.99165	-2.88782	1.10383
μ [Debye]			3.44594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67448793	Eh
Final Single Point Energy	-1132.69745858
Nuclear Repulsion	2178.68353559	Eh
Dispersion correction	-0.022970652	Eh

Report data

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