Phenothrin_RS_CONF229_water

Title:	Phenothrin_RS_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405842
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF229_water
O	-1.506580	2.329146	0.287475
O	-0.452336	0.525284	1.081012
O	3.551345	0.853035	-1.703673
C	-2.764605	-1.004576	-0.359600
C	-3.258437	-0.850991	1.045309
C	-2.719708	0.366490	0.297370
C	-3.802895	-1.152982	-1.445493
C	-1.500569	-1.776771	-0.647451
C	-2.586586	-1.455583	2.212374
C	-1.445569	1.033509	0.610899
C	-3.191510	-2.153583	3.181091
C	-2.398845	-2.722844	4.319901
C	-4.660338	-2.442397	3.254204
C	-0.298483	3.105593	0.353323
C	0.573620	2.803473	-0.831199
C	1.696932	2.000442	-0.690700
C	0.223547	3.282631	-2.091836
C	2.438006	1.650082	-1.811401
C	0.988889	2.950883	-3.198384
C	2.093187	2.119087	-3.068149
C	3.466159	-0.302527	-0.965802
C	4.605079	-0.693439	-0.275459
C	2.315629	-1.082945	-0.936648
C	4.592538	-1.878931	0.445829
C	2.316596	-2.261987	-0.204723
C	3.449360	-2.665355	0.490082
H	-4.338433	-0.803367	1.126189
H	-3.485842	1.052800	-0.042829
H	-4.707123	-0.584800	-1.224619
H	-4.087409	-2.200633	-1.560538
H	-3.416084	-0.806780	-2.405904
H	-1.759452	-2.814017	-0.867647
H	-0.789892	-1.790773	0.173617
H	-0.992874	-1.374386	-1.526374
H	-1.512937	-1.336608	2.288563
H	-2.773957	-2.354905	5.278464
H	-1.340256	-2.472455	4.254116
H	-2.487828	-3.811799	4.353162
H	-5.107149	-1.944019	4.118280
H	-4.828388	-3.512215	3.397961
H	-5.218358	-2.139588	2.371027
H	0.224725	2.937566	1.295236
H	-0.637790	4.139748	0.334660
H	1.984565	1.638917	0.288637
H	-0.645372	3.918909	-2.206116
H	0.718684	3.327222	-4.176038
H	2.680485	1.838901	-3.933232
H	5.493611	-0.075717	-0.306016
H	1.426316	-0.787913	-1.479436
H	5.481591	-2.181543	0.983432
H	1.420756	-2.869326	-0.184556
H	3.441084	-3.585177	1.059185

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	C10	1.336787
O1	C14	1.437604
O2	C10	1.210707
O3	C18	1.373467
O3	C21	1.373693
C4	C7	1.509713
C4	C6	1.521002
C4	C5	1.497073
C4	C8	1.508950
C5	C9	1.476129
C5	C6	1.527057
C5	H27	1.084067
C6	C10	1.471953
C6	H28	1.083383
C7	H31	1.091727
C7	H29	1.090525
C7	H30	1.091676
C8	H32	1.091506
C8	H33	1.086007
C8	H34	1.091867
C9	H35	1.082904
C9	C11	1.338488
C11	C13	1.498738
C11	C12	1.499755
C12	H38	1.093091
C12	H37	1.089786
C12	H36	1.093129
C13	H40	1.092436
C13	H39	1.093000
C13	H41	1.087695
C14	C15	1.501643
C14	H42	1.090495
C14	H43	1.088556
C15	C16	1.387958
C15	C17	1.393323
C16	H44	1.082836
C16	C18	1.388493
C17	H45	1.083019
C17	C19	1.385732
C18	C20	1.385020
C19	C20	1.388640
C19	H46	1.081873
C20	H47	1.082493
C21	C22	1.387993
C21	C23	1.390547
C22	H48	1.082591
C22	C24	1.387734
C23	H49	1.082839
C23	C25	1.387752
C24	C26	1.388264
C24	H50	1.082130
C25	H51	1.082496
C25	C26	1.388745
C26	H52	1.081674

Solvation input


CPCM Dielectric	-0.02987374Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85277464	Eh
Nuclear Repulsion	2298.10814601	Eh
Electronic Energy	-3415.96092065	Eh
One Electron Energy	-6086.62234168	Eh
Two Electron Energy	2670.66142103	Eh
Potential Energy	-2230.65079969	Eh
Kinetic Energy	1112.79802505	Eh
Virial Ratio	2.00454238
Dispersion correction	-0.026116179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.78407	22.29349	-1.49059
y	-17.59326	17.64858	0.05532
z	10.53596	-10.80368	-0.26771
μ [Debye]			3.85196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85277464	Eh
Final Single Point Energy	-1117.87889082
CPCM Dielectric	-0.02987374	Eh
Nuclear Repulsion	2298.10814601	Eh
Dispersion correction	-0.026116179	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License