Phenothrin_RR_CONF101_water

Title:	Phenothrin_RR_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461902
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_CONF101_water
O	0.341119	-2.070329	-1.366388
O	0.035444	-3.042760	0.621942
O	2.054860	2.121109	1.019182
C	-3.011253	-2.922441	-0.198003
C	-2.682960	-1.778750	0.692957
C	-1.814667	-2.040720	-0.527746
C	-4.169679	-2.793557	-1.157385
C	-2.817101	-4.329164	0.311059
C	-3.503523	-0.542318	0.758288
C	-0.418039	-2.454275	-0.334427
C	-3.006355	0.680902	0.960052
C	-3.892179	1.886285	1.027331
C	-1.542378	0.957564	1.112964
C	1.751520	-2.251759	-1.250957
C	2.368590	-1.316054	-0.246878
C	1.899124	-0.012007	-0.118020
C	3.436111	-1.747014	0.531907
C	2.507715	0.849263	0.784988
C	4.038230	-0.874175	1.426906
C	3.582125	0.427710	1.557204
C	1.542917	2.903146	0.016670
C	0.541728	3.793436	0.382460
C	2.026555	2.877544	-1.285574
C	0.013336	4.656227	-0.566041
C	1.479518	3.739537	-2.226676
C	0.472935	4.629062	-1.876082
H	-2.204755	-2.064768	1.627233
H	-1.967266	-1.370176	-1.365598
H	-4.046753	-3.479351	-1.997464
H	-4.268057	-1.787400	-1.564410
H	-5.108906	-3.045370	-0.661071
H	-3.753290	-4.691294	0.740936
H	-2.056420	-4.403929	1.085058
H	-2.544903	-5.008457	-0.498945
H	-4.578916	-0.657014	0.651219
H	-3.801940	2.385226	1.995577
H	-4.941497	1.636073	0.871905
H	-3.603287	2.624144	0.274129
H	-1.357159	1.582223	1.990370
H	-1.169865	1.519170	0.251834
H	-0.938131	0.057515	1.212072
H	2.136291	-2.042578	-2.249144
H	1.997209	-3.289412	-1.017717
H	1.058065	0.326262	-0.710739
H	3.793112	-2.765508	0.442818
H	4.868668	-1.210577	2.033470
H	4.045389	1.109413	2.258988
H	0.179711	3.807810	1.402904
H	2.819421	2.199596	-1.574317
H	-0.767618	5.347316	-0.276699
H	1.852941	3.714357	-3.242070
H	0.053635	5.297725	-2.616041

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	1.426700
O1	C10	1.337415
O2	C10	1.211034
O3	C21	1.370656
O3	C18	1.370225
C4	C5	1.486477
C4	C8	1.508545
C4	C6	1.522492
C4	C7	1.509628
C5	H27	1.087823
C5	C6	1.520749
C5	C9	1.485381
C6	H28	1.083933
C6	C10	1.469343
C7	H29	1.091401
C7	H30	1.089816
C7	H31	1.091735
C8	H32	1.091963
C8	H33	1.087796
C8	H34	1.091621
C9	C11	1.335721
C9	H35	1.086779
C11	C13	1.497716
C11	C12	1.497384
C12	H36	1.092971
C12	H37	1.089877
C12	H38	1.093256
C13	H39	1.092861
C13	H41	1.088589
C13	H40	1.093486
C14	H43	1.091553
C14	C15	1.504824
C14	H42	1.090038
C15	C16	1.391956
C15	C17	1.389904
C16	H44	1.083108
C16	C18	1.388378
C17	H45	1.082920
C17	C19	1.387594
C18	C20	1.388662
C19	C20	1.385610
C19	H46	1.081995
C20	H47	1.082512
C21	C22	1.388812
C21	C23	1.389389
C22	C24	1.386817
C22	H48	1.082852
C23	H49	1.082415
C23	C25	1.388508
C24	C26	1.388588
C24	H50	1.082225
C25	H51	1.082175
C25	C26	1.388301
C26	H52	1.081879

Solvation input


CPCM Dielectric	-0.03004607Eh
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	-1117.85498856	Eh
Nuclear Repulsion	2323.27833305	Eh
Electronic Energy	-3441.13332161	Eh
One Electron Energy	-6136.33418344	Eh
Two Electron Energy	2695.20086183	Eh
Potential Energy	-2230.65265284	Eh
Kinetic Energy	1112.79766428	Eh
Virial Ratio	2.00454469
Dispersion correction	-0.027752277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.76687	22.39369	-0.37318
y	-3.99287	4.54226	0.54939
z	-0.92608	-0.36874	-1.29482
μ [Debye]			3.69886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85498856	Eh
Final Single Point Energy	-1117.88274084
CPCM Dielectric	-0.03004607	Eh
Nuclear Repulsion	2323.27833305	Eh
Dispersion correction	-0.027752277	Eh

Report data

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