Phenothrin_RR_CONF179_water

Title:	Phenothrin_RR_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417248
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_RR_CONF179_water
O	0.010462	-2.064049	-1.100413
O	-0.651598	0.073963	-1.017420
O	3.796988	1.782536	0.378808
C	-2.364826	-0.949710	1.401311
C	-3.223481	-0.855117	0.189975
C	-1.910383	-1.618817	0.109701
C	-2.751777	-1.903065	2.506092
C	-1.677099	0.292894	1.912838
C	-4.510986	-1.582448	0.054007
C	-0.811129	-1.087206	-0.709147
C	-5.083149	-1.897001	-1.111537
C	-6.405436	-2.597986	-1.171057
C	-4.470565	-1.577495	-2.439666
C	1.178802	-1.721783	-1.865098
C	2.288134	-1.285309	-0.953139
C	2.543484	0.066037	-0.757905
C	3.037244	-2.234694	-0.262379
C	3.511319	0.460196	0.155822
C	4.026143	-1.829100	0.620420
C	4.260577	-0.479863	0.846472
C	2.778808	2.700069	0.456567
C	3.051552	3.974837	-0.019212
C	1.546911	2.405892	1.030540
C	2.083237	4.963565	0.081576
C	0.585059	3.402666	1.113765
C	0.844673	4.682553	0.641803
H	-3.185210	0.109690	-0.309583
H	-1.990106	-2.699656	0.111930
H	-1.877282	-2.168499	3.102553
H	-3.187811	-2.828444	2.130570
H	-3.478444	-1.438447	3.175721
H	-0.711274	0.053420	2.362935
H	-2.294214	0.751764	2.688220
H	-1.516872	1.044761	1.143125
H	-5.026140	-1.853741	0.971025
H	-6.810937	-2.798595	-0.179545
H	-6.319442	-3.550040	-1.701150
H	-7.139165	-2.004440	-1.722592
H	-3.473478	-1.146608	-2.363534
H	-5.097592	-0.873512	-2.993380
H	-4.401201	-2.476234	-3.057587
H	0.946413	-0.962127	-2.611779
H	1.444524	-2.639790	-2.387208
H	1.981608	0.805754	-1.313689
H	2.851970	-3.290089	-0.419510
H	4.616077	-2.566373	1.148708
H	5.021491	-0.161391	1.547537
H	4.015957	4.191704	-0.460770
H	1.328795	1.417326	1.414474
H	2.300281	5.957137	-0.287970
H	-0.374217	3.171309	1.558931
H	0.089266	5.453673	0.711160

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	C14	1.437674
O1	C10	1.335037
O2	C10	1.211939
O3	C18	1.371099
O3	C21	1.372809
C4	C8	1.509534
C4	C5	1.487807
C4	C7	1.509688
C4	C6	1.523968
C5	H27	1.087141
C5	C9	1.484980
C5	C6	1.521153
C6	H28	1.083777
C6	C10	1.470198
C7	H30	1.089710
C7	H29	1.091312
C7	H31	1.091933
C8	H34	1.087858
C8	H33	1.092067
C8	H32	1.092132
C9	H35	1.086235
C9	C11	1.335967
C11	C13	1.497087
C11	C12	1.497787
C12	H37	1.093069
C12	H38	1.093090
C12	H36	1.089849
C13	H40	1.093323
C13	H39	1.088872
C13	H41	1.092872
C14	H43	1.089011
C14	H42	1.090236
C14	C15	1.500932
C15	C16	1.389049
C15	C17	1.392712
C16	C18	1.388151
C16	H44	1.082489
C17	H45	1.082994
C17	C19	1.386276
C18	C20	1.386397
C19	C20	1.387984
C19	H46	1.081981
C20	H47	1.082546
C21	C23	1.390523
C21	C22	1.387728
C22	H48	1.082627
C22	C24	1.387579
C23	H49	1.082702
C23	C25	1.387676
C24	H50	1.082062
C24	C26	1.388115
C25	H51	1.082548
C25	C26	1.388617
C26	H52	1.081701

Solvation input


CPCM Dielectric	-0.02877858Eh
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	-1117.85487679	Eh
Nuclear Repulsion	2275.00136596	Eh
Electronic Energy	-3392.85624275	Eh
One Electron Energy	-6040.13383387	Eh
Two Electron Energy	2647.27759112	Eh
Potential Energy	-2230.65162375	Eh
Kinetic Energy	1112.79674697	Eh
Virial Ratio	2.00454542
Dispersion correction	-0.025996806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.26197	29.53483	-0.72714
y	-9.99878	8.81535	-1.18343
z	2.34042	-2.20732	0.13310
μ [Debye]			3.54665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85487679	Eh
Final Single Point Energy	-1117.88087359
CPCM Dielectric	-0.02877858	Eh
Nuclear Repulsion	2275.00136596	Eh
Dispersion correction	-0.025996806	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License