Phenothrin_RR_CONF19_water

Title:	Phenothrin_RR_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417241
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_CONF19_water
O	0.413140	-2.369949	-1.190875
O	0.262399	-2.243584	1.035024
O	2.647163	2.101770	-0.266169
C	-2.819699	-2.312992	0.525093
C	-2.399238	-0.882566	0.607240
C	-1.663627	-1.817902	-0.330515
C	-4.068068	-2.656203	-0.252184
C	-2.588023	-3.222863	1.705204
C	-3.266585	0.211057	0.102589
C	-0.260798	-2.163872	-0.053406
C	-3.005966	1.085428	-0.873024
C	-4.007228	2.135404	-1.249310
C	-1.739705	1.127591	-1.671025
C	1.799606	-2.682560	-1.098167
C	2.642849	-1.547679	-0.583397
C	2.228649	-0.226908	-0.686693
C	3.882903	-1.834588	-0.019848
C	3.032093	0.785903	-0.181786
C	4.695361	-0.809451	0.438073
C	4.269267	0.509959	0.376462
C	1.419656	2.491971	0.202705
C	0.706000	1.783106	1.163346
C	0.925847	3.689260	-0.300956
C	-0.510375	2.283708	1.608311
C	-0.286563	4.179206	0.161130
C	-1.014626	3.478431	1.113558
H	-1.845244	-0.639898	1.512857
H	-1.894809	-1.717854	-1.384248
H	-4.028668	-3.688981	-0.603130
H	-4.204550	-2.014396	-1.122277
H	-4.953420	-2.555997	0.378706
H	-1.770834	-2.899897	2.344518
H	-2.383883	-4.245408	1.382701
H	-3.488741	-3.249911	2.320844
H	-4.219039	0.302450	0.619600
H	-4.256447	2.074828	-2.311753
H	-3.597251	3.135589	-1.085226
H	-4.932439	2.049706	-0.680129
H	-0.946254	0.506425	-1.264698
H	-1.364722	2.151890	-1.728435
H	-1.922825	0.810012	-2.701344
H	2.091929	-2.935710	-2.117801
H	1.951494	-3.574083	-0.485501
H	1.278867	0.024822	-1.142686
H	4.210847	-2.863292	0.065235
H	5.659633	-1.038697	0.871781
H	4.887139	1.312177	0.758249
H	1.078610	0.851081	1.568188
H	1.492026	4.233907	-1.045917
H	-1.064266	1.727962	2.353952
H	-0.665380	5.112639	-0.234025
H	-1.963649	3.859161	1.466271

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	1.338094
O1	C14	1.424292
O2	C10	1.210276
O3	C21	1.370720
O3	C18	1.373607
C4	C8	1.508045
C4	C5	1.493203
C4	C6	1.521079
C4	C7	1.510092
C5	C9	1.484242
C5	H27	1.089008
C5	C6	1.515045
C6	H28	1.083424
C6	C10	1.471195
C7	H29	1.091488
C7	H31	1.091747
C7	H30	1.089773
C8	H33	1.091458
C8	H34	1.091346
C8	H32	1.086659
C9	C11	1.335765
C9	H35	1.087576
C11	C12	1.498855
C11	C13	1.497331
C12	H37	1.093332
C12	H36	1.092961
C12	H38	1.089645
C13	H39	1.086514
C13	H41	1.093593
C13	H40	1.092290
C14	H42	1.090500
C14	H43	1.092357
C14	C15	1.504660
C15	C16	1.388045
C15	C17	1.391991
C16	H44	1.083228
C16	C18	1.387890
C17	H45	1.083060
C17	C19	1.385888
C18	C20	1.385058
C19	H46	1.081886
C19	C20	1.387874
C20	H47	1.082165
C21	C22	1.390908
C21	C23	1.389612
C22	H48	1.082315
C22	C24	1.388584
C23	H49	1.082666
C23	C25	1.386906
C24	C26	1.387953
C24	H50	1.082418
C25	H51	1.082103
C25	C26	1.388625
C26	H52	1.081668

Solvation input


CPCM Dielectric	-0.02953403Eh
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	-1117.85510391	Eh
Nuclear Repulsion	2390.17602139	Eh
Electronic Energy	-3508.03112530	Eh
One Electron Energy	-6270.30523167	Eh
Two Electron Energy	2762.27410637	Eh
Potential Energy	-2230.65761748	Eh
Kinetic Energy	1112.80251357	Eh
Virial Ratio	2.00454042
Dispersion correction	-0.031241824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.26340	24.47861	-0.78480
y	-3.09225	2.69947	-0.39278
z	-2.08968	1.20200	-0.88768
μ [Debye]			3.17283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85510391	Eh
Final Single Point Energy	-1117.88634573
CPCM Dielectric	-0.02953403	Eh
Nuclear Repulsion	2390.17602139	Eh
Dispersion correction	-0.031241824	Eh

Report data

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