Phenothrin_RS_CONF61_water

Title:	Phenothrin_RS_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409914
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_CONF61_water
O	-2.351847	2.131307	-0.556688
O	-2.083720	0.263397	-1.750829
O	2.212539	0.837008	1.039347
C	-4.330787	-0.938230	0.054439
C	-3.073073	-1.132499	0.830060
C	-3.414692	0.252223	0.252305
C	-5.613978	-0.865401	0.850020
C	-4.528140	-1.572804	-1.299869
C	-1.933684	-1.933250	0.332162
C	-2.570337	0.830806	-0.800000
C	-0.792189	-2.145833	0.995784
C	0.277111	-3.027382	0.425515
C	-0.459718	-1.540934	2.324471
C	-1.494238	2.839218	-1.440203
C	-0.033301	2.522430	-1.257565
C	0.443835	1.768080	-0.193346
C	0.868048	3.042093	-2.182819
C	1.807885	1.547058	-0.062185
C	2.228137	2.824595	-2.031778
C	2.713961	2.078840	-0.967749
C	3.146762	-0.157681	0.926827
C	3.337268	-0.895986	-0.235166
C	3.872942	-0.448186	2.075080
C	4.276525	-1.918539	-0.240498
C	4.800195	-1.478900	2.056031
C	5.012289	-2.215709	0.898087
H	-3.201581	-1.150000	1.907407
H	-3.750013	0.976999	0.984463
H	-6.369714	-0.282888	0.320074
H	-5.462039	-0.405537	1.827213
H	-6.018567	-1.866111	1.012411
H	-4.950526	-2.571171	-1.172520
H	-3.621050	-1.674779	-1.887588
H	-5.238876	-0.990986	-1.889166
H	-2.050156	-2.416162	-0.632057
H	0.006369	-3.425206	-0.552347
H	0.483299	-3.871113	1.089262
H	1.218415	-2.482360	0.320515
H	-0.219699	-2.318811	3.053845
H	-1.255358	-0.924765	2.739322
H	0.432037	-0.915018	2.241663
H	-1.669099	3.891114	-1.212839
H	-1.789928	2.681142	-2.479770
H	-0.221329	1.347581	0.551777
H	0.504519	3.624557	-3.020758
H	2.922969	3.240654	-2.749233
H	3.778004	1.917101	-0.853182
H	2.763136	-0.691099	-1.129129
H	3.708024	0.128771	2.976359
H	4.425668	-2.489433	-1.147497
H	5.361457	-1.703058	2.953498
H	5.740662	-3.015302	0.884198

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	1.340985
O1	C14	1.420292
O2	C10	1.209473
O3	C21	1.369248
O3	C18	1.371601
C4	C8	1.508570
C4	C5	1.490360
C4	C6	1.515110
C4	C7	1.511566
C5	C9	1.478956
C5	H27	1.085125
C5	C6	1.538818
C6	H28	1.083419
C6	C10	1.468005
C7	H30	1.090627
C7	H29	1.091467
C7	H31	1.091551
C8	H34	1.091297
C8	H32	1.091496
C8	H33	1.085645
C9	C11	1.337384
C9	H35	1.084660
C11	C13	1.497281
C11	C12	1.498579
C12	H38	1.092761
C12	H36	1.089853
C12	H37	1.093140
C13	H40	1.088489
C13	H39	1.093018
C13	H41	1.092637
C14	C15	1.506004
C14	H43	1.092300
C14	H42	1.090301
C15	C16	1.388980
C15	C17	1.392327
C16	C18	1.388051
C16	H44	1.083730
C17	H45	1.083309
C17	C19	1.385627
C18	C20	1.387015
C19	C20	1.387203
C19	H46	1.081960
C20	H47	1.082346
C21	C23	1.389322
C21	C22	1.389825
C22	H48	1.082024
C22	C24	1.388469
C23	H49	1.082766
C23	C25	1.386554
C24	H50	1.082040
C24	C26	1.387816
C25	H51	1.081993
C25	C26	1.388778
C26	H52	1.081697

Solvation input


CPCM Dielectric	-0.03131503Eh
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	-1117.85384345	Eh
Nuclear Repulsion	2330.84776763	Eh
Electronic Energy	-3448.70161108	Eh
One Electron Energy	-6152.13256420	Eh
Two Electron Energy	2703.43095312	Eh
Potential Energy	-2230.65484825	Eh
Kinetic Energy	1112.80100480	Eh
Virial Ratio	2.00454065
Dispersion correction	-0.027920734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.91717	13.79819	-0.11899
y	-14.76167	15.10368	0.34201
z	3.88872	-3.46753	0.42118
μ [Debye]			1.41184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85384345	Eh
Final Single Point Energy	-1117.88176418
CPCM Dielectric	-0.03131503	Eh
Nuclear Repulsion	2330.84776763	Eh
Dispersion correction	-0.027920734	Eh

Report data

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