Fenpropathrin_CONF628_water

Title:	Fenpropathrin_CONF628_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459631
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_CONF628_water
O	0.241282	2.407026	0.630907
O	1.497523	0.598591	0.301053
O	-2.192773	-2.664073	-1.119965
N	-0.187199	0.162194	3.164347
C	3.848359	2.607778	-0.211592
C	3.176065	2.542306	-1.543604
C	2.332171	2.782189	-0.288048
C	4.463778	1.376407	0.412019
C	4.621754	3.848796	0.180999
C	3.265205	3.715449	-2.494365
C	3.074315	1.239620	-2.302074
C	1.375957	1.796441	0.215913
C	-0.823813	1.571915	1.054321
C	-1.419832	0.764279	-0.078846
C	-0.435319	0.759704	2.212924
C	-1.501741	-0.619223	-0.036594
C	-1.906094	1.463776	-1.178330
C	-2.100489	-1.300226	-1.089787
C	-2.472502	0.767801	-2.234072
C	-2.582434	-0.613840	-2.194412
C	-2.301567	-3.370120	0.055790
C	-3.222250	-3.015824	1.034038
C	-1.495836	-4.488005	0.206930
C	-3.319561	-3.789316	2.181063
C	-1.614546	-5.261506	1.354121
C	-2.518668	-4.912279	2.347110
H	1.988770	3.804013	-0.172184
H	4.417679	1.438571	1.500691
H	4.010562	0.435947	0.116930
H	5.518835	1.328501	0.135012
H	4.746948	3.884558	1.264678
H	5.618760	3.832415	-0.263963
H	4.137809	4.776306	-0.118385
H	4.200990	3.677967	-3.055856
H	2.447862	3.677312	-3.216593
H	3.212808	4.681852	-1.997466
H	3.942650	1.136836	-2.955821
H	3.030173	0.350279	-1.681598
H	2.187638	1.241410	-2.938679
H	-1.581156	2.269631	1.421856
H	-1.104730	-1.168888	0.807617
H	-1.850093	2.544150	-1.212106
H	-2.850421	1.306860	-3.092379
H	-3.038879	-1.155820	-3.012654
H	-3.857426	-2.148105	0.907786
H	-0.786775	-4.752847	-0.567045
H	-4.032032	-3.511960	2.946713
H	-0.988793	-6.136398	1.471699
H	-2.602414	-5.512403	3.243171

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	1.353707
O1	C13	1.418139
O2	C12	1.207009
O3	C18	1.367299
O3	C21	1.375768
N4	C15	1.150560
C5	C6	1.493493
C5	C9	1.514065
C5	C7	1.528100
C5	C8	1.511260
C6	C7	1.531706
C6	C10	1.512666
C6	C11	1.510834
C7	H27	1.084192
C7	C12	1.462881
C8	H28	1.091419
C8	H30	1.091867
C8	H29	1.084872
C9	H32	1.091916
C9	H33	1.088167
C9	H31	1.091473
C10	H36	1.087929
C10	H34	1.091957
C10	H35	1.091383
C11	H37	1.091767
C11	H39	1.091543
C11	H38	1.085296
C13	C15	1.467302
C13	C14	1.513797
C13	H40	1.093370
C14	C17	1.390903
C14	C16	1.386568
C16	C18	1.389777
C16	H41	1.082793
C17	H42	1.082352
C17	C19	1.385565
C18	C20	1.386937
C19	C20	1.386575
C19	H43	1.081711
C20	H44	1.082407
C21	C22	1.389299
C21	C23	1.386258
C22	H45	1.082739
C22	C24	1.386876
C23	C25	1.388684
C23	H46	1.082565
C24	H47	1.082017
C24	C26	1.389261
C25	C26	1.387596
C25	H48	1.082048
C26	H49	1.081706

Solvation input


CPCM Dielectric	-0.03632129Eh
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	-1132.68300931	Eh
Nuclear Repulsion	2254.71519447	Eh
Electronic Energy	-3387.39820379	Eh
One Electron Energy	-6019.57154168	Eh
Two Electron Energy	2632.17333790	Eh
Potential Energy	-2260.33937475	Eh
Kinetic Energy	1127.65636544	Eh
Virial Ratio	2.00445760
Dispersion correction	-0.024411418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.20535	-25.45744	-0.25209
y	15.12622	-13.06251	2.06372
z	-9.92919	8.44479	-1.48440
μ [Debye]			6.49324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68300931	Eh
Final Single Point Energy	-1132.70742073
CPCM Dielectric	-0.03632129	Eh
Nuclear Repulsion	2254.71519447	Eh
Dispersion correction	-0.024411418	Eh

Report data

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