Fenpropathrin_CONF24_water

Title:	Fenpropathrin_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419635
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_CONF24_water
O	0.041787	2.384466	-0.077325
O	0.979936	0.608131	-1.057892
O	-2.834934	-2.422983	-0.099697
N	-2.362406	4.428343	-1.079174
C	3.115627	0.802826	1.210621
C	3.654215	1.730419	0.171624
C	2.191503	1.860471	0.601261
C	2.911968	-0.666572	0.918444
C	3.470796	1.014065	2.666587
C	4.549086	2.881223	0.581208
C	4.015908	1.232464	-1.208314
C	1.063535	1.517422	-0.268065
C	-1.166250	2.124195	-0.789123
C	-2.026041	1.143838	-0.031436
C	-1.823960	3.422123	-0.937866
C	-2.075510	-0.172269	-0.464987
C	-2.691362	1.528932	1.128338
C	-2.765374	-1.111346	0.289466
C	-3.408038	0.587365	1.848146
C	-3.437838	-0.739727	1.442276
C	-1.686372	-3.068806	-0.489430
C	-1.827691	-4.066069	-1.444421
C	-0.443012	-2.789414	0.066957
C	-0.715180	-4.793445	-1.841797
C	0.661643	-3.520521	-0.347898
C	0.534315	-4.522012	-1.301013
H	1.989672	2.706999	1.247563
H	2.067998	-1.053128	1.493497
H	2.737955	-0.907881	-0.124717
H	3.798981	-1.218827	1.235232
H	2.748113	0.505350	3.307075
H	4.454410	0.591511	2.881915
H	3.485195	2.060712	2.963047
H	4.239387	3.362577	1.506376
H	5.577254	2.537117	0.711157
H	4.555302	3.646897	-0.196549
H	3.449755	0.371959	-1.549629
H	3.882923	2.027856	-1.943780
H	5.070986	0.951864	-1.221754
H	-0.961305	1.752770	-1.797444
H	-1.571256	-0.464017	-1.377628
H	-2.658486	2.556232	1.469847
H	-3.935902	0.882241	2.744888
H	-3.980581	-1.479626	2.016213
H	-2.802134	-4.272693	-1.868462
H	-0.323815	-2.020067	0.819505
H	-0.829091	-5.571111	-2.585514
H	1.629155	-3.304257	0.086705
H	1.400566	-5.087173	-1.617364

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	1.426096
O1	C12	1.353557
O2	C12	1.207322
O3	C18	1.369919
O3	C21	1.374108
N4	C15	1.149944
C5	C9	1.513474
C5	C8	1.511944
C5	C7	1.530992
C5	C6	1.493325
C6	C10	1.514233
C6	C11	1.510963
C6	C7	1.530042
C7	H27	1.083998
C7	C12	1.464828
C8	H28	1.091969
C8	H30	1.091848
C8	H29	1.084756
C9	H33	1.087918
C9	H32	1.091977
C9	H31	1.091461
C10	H34	1.087911
C10	H35	1.091982
C10	H36	1.091422
C11	H38	1.091441
C11	H39	1.091836
C11	H37	1.085124
C13	C15	1.462643
C13	H40	1.093924
C13	C14	1.508121
C14	C17	1.391411
C14	C16	1.386561
C16	H41	1.082729
C16	C18	1.388156
C17	H42	1.083076
C17	C19	1.385026
C18	C20	1.385381
C19	H43	1.081544
C19	C20	1.388089
C20	H44	1.082324
C21	C22	1.387989
C21	C23	1.390529
C22	H45	1.082610
C22	C24	1.387323
C23	C25	1.388123
C23	H46	1.082789
C24	H47	1.082061
C24	C26	1.388294
C25	H48	1.082464
C25	C26	1.388389
C26	H49	1.081608

Solvation input


CPCM Dielectric	-0.03212952Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68420312	Eh
Nuclear Repulsion	2292.80840299	Eh
Electronic Energy	-3425.49260611	Eh
One Electron Energy	-6094.54141163	Eh
Two Electron Energy	2669.04880552	Eh
Potential Energy	-2260.33432038	Eh
Kinetic Energy	1127.65011725	Eh
Virial Ratio	2.00446423
Dispersion correction	-0.026011657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.03989	-30.30386	1.73603
y	-1.45144	0.45679	-0.99465
z	7.97730	-6.82761	1.14969
μ [Debye]			5.86540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68420312	Eh
Final Single Point Energy	-1132.71021478
CPCM Dielectric	-0.03212952	Eh
Nuclear Repulsion	2292.80840299	Eh
Dispersion correction	-0.026011657	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License