Phenothrin_RR_CONF25_water

Title:	Phenothrin_RR_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461955
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF25_water
O	0.682496	-2.284361	-1.360456
O	0.158476	-2.538033	0.795655
O	2.993818	2.112576	-0.118986
C	-2.783867	-2.493367	-0.324397
C	-2.441921	-1.142326	0.223526
C	-1.503759	-1.805784	-0.769066
C	-3.858048	-2.614926	-1.377750
C	-2.738818	-3.680598	0.605284
C	-3.140806	0.092150	-0.189622
C	-0.170067	-2.246698	-0.332104
C	-3.702677	0.994487	0.621236
C	-4.341282	2.230579	0.064416
C	-3.742660	0.891061	2.114886
C	2.042558	-2.615183	-1.078526
C	2.748518	-1.539705	-0.300671
C	2.507735	-0.197759	-0.572105
C	3.679189	-1.888574	0.671747
C	3.185569	0.777986	0.144847
C	4.368634	-0.902591	1.361757
C	4.119091	0.438834	1.111900
C	1.716293	2.610906	-0.166570
C	1.483528	3.661406	-1.043852
C	0.702368	2.137823	0.657910
C	0.224308	4.242351	-1.094269
C	-0.552504	2.726672	0.592286
C	-0.800760	3.776405	-0.281758
H	-2.086742	-1.161285	1.248537
H	-1.533865	-1.410191	-1.778413
H	-3.735408	-3.541529	-1.941129
H	-3.846836	-1.791724	-2.090688
H	-4.845004	-2.639938	-0.911851
H	-2.061438	-3.545528	1.445079
H	-2.443054	-4.586029	0.071886
H	-3.734582	-3.854693	1.017103
H	-3.183528	0.280216	-1.258622
H	-3.869067	3.129035	0.471561
H	-5.397521	2.288145	0.340339
H	-4.272326	2.277252	-1.022185
H	-3.271546	-0.007625	2.507528
H	-4.776924	0.902360	2.468618
H	-3.253653	1.754725	2.573714
H	2.501320	-2.739036	-2.059563
H	2.109824	-3.574101	-0.561129
H	1.795242	0.092538	-1.335294
H	3.862348	-2.932959	0.891775
H	5.091723	-1.177936	2.117893
H	4.640536	1.212101	1.661065
H	2.282977	4.022574	-1.678385
H	0.878959	1.325616	1.351487
H	0.046313	5.061756	-1.778266
H	-1.337836	2.363095	1.241572
H	-1.782586	4.228851	-0.324939

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	1.336335
O1	C14	1.427829
O2	C10	1.210230
O3	C18	1.373866
O3	C21	1.372103
C4	C5	1.497484
C4	C8	1.508593
C4	C6	1.519598
C4	C7	1.509369
C5	H27	1.084970
C5	C6	1.518408
C5	C9	1.477519
C6	H28	1.084519
C6	C10	1.471080
C7	H29	1.091343
C7	H30	1.089067
C7	H31	1.091682
C8	H34	1.091536
C8	H33	1.091694
C8	H32	1.087356
C9	H35	1.086257
C9	C11	1.336937
C11	C13	1.497760
C11	C12	1.498595
C12	H36	1.093607
C12	H38	1.089787
C12	H37	1.093201
C13	H39	1.088004
C13	H40	1.093140
C13	H41	1.093420
C14	C15	1.503360
C14	H43	1.091672
C14	H42	1.090062
C15	C17	1.390487
C15	C16	1.390134
C16	H44	1.083686
C16	C18	1.387645
C17	H45	1.082913
C17	C19	1.386943
C18	C20	1.386246
C19	H46	1.081857
C19	C20	1.387127
C20	H47	1.082326
C21	C22	1.388292
C21	C23	1.389827
C22	C24	1.387687
C22	H48	1.082679
C23	H49	1.082550
C23	C25	1.387715
C24	C26	1.388540
C24	H50	1.082108
C25	C26	1.388353
C25	H51	1.081900
C26	H52	1.081922

Solvation input


CPCM Dielectric	-0.03156896Eh
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	-1117.85701691	Eh
Nuclear Repulsion	2326.30297859	Eh
Electronic Energy	-3444.15999551	Eh
One Electron Energy	-6142.55376922	Eh
Two Electron Energy	2698.39377371	Eh
Potential Energy	-2230.66267573	Eh
Kinetic Energy	1112.80565881	Eh
Virial Ratio	2.00453930
Dispersion correction	-0.027297241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.67506	28.76968	-0.90538
y	-3.40174	3.25921	-0.14253
z	2.53272	-3.21077	-0.67806
μ [Debye]			2.89786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85701691	Eh
Final Single Point Energy	-1117.88431415
CPCM Dielectric	-0.03156896	Eh
Nuclear Repulsion	2326.30297859	Eh
Dispersion correction	-0.027297241	Eh

Report data

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