Phenothrin_RR_CONF21_water

Title:	Phenothrin_RR_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410415
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_CONF21_water
O	0.727738	-2.564070	-1.164456
O	0.233166	-2.209517	0.986184
O	2.721943	2.013154	-0.493382
C	-2.731417	-2.254516	-0.086672
C	-2.277661	-0.834860	0.050839
C	-1.416176	-1.821748	-0.712611
C	-3.838670	-2.573746	-1.060093
C	-2.753095	-3.129706	1.140737
C	-2.905092	0.282669	-0.692303
C	-0.102647	-2.211860	-0.176312
C	-3.647215	1.255632	-0.155495
C	-4.200996	2.360092	-1.002806
C	-3.994808	1.341231	1.298096
C	2.080778	-2.852581	-0.827952
C	2.844608	-1.640054	-0.368673
C	2.423465	-0.354525	-0.677197
C	4.014754	-1.817766	0.364368
C	3.144634	0.735155	-0.210101
C	4.748470	-0.720618	0.786752
C	4.310245	0.569325	0.516694
C	1.479048	2.406934	-0.068136
C	0.904753	3.477076	-0.742841
C	0.821768	1.814287	1.004848
C	-0.328063	3.962551	-0.333142
C	-0.414260	2.309163	1.398136
C	-0.994632	3.382560	0.737468
H	-1.899653	-0.587461	1.038551
H	-1.443051	-1.728993	-1.792780
H	-3.776316	-1.988510	-1.976256
H	-4.810738	-2.376737	-0.604737
H	-3.812433	-3.628614	-1.337694
H	-2.553407	-4.171439	0.883948
H	-3.744668	-3.089146	1.594932
H	-2.037239	-2.823368	1.899344
H	-2.735705	0.304158	-1.764818
H	-3.918113	2.256917	-2.049935
H	-3.847576	3.333334	-0.652447
H	-5.291956	2.390155	-0.947386
H	-3.549603	0.551593	1.900367
H	-5.078460	1.285202	1.430691
H	-3.686343	2.301791	1.717420
H	2.514755	-3.248051	-1.746195
H	2.134559	-3.642253	-0.075775
H	1.529060	-0.180958	-1.263338
H	4.348943	-2.818252	0.610105
H	5.657179	-0.866879	1.355081
H	4.862344	1.430349	0.870374
H	1.423798	3.927552	-1.579333
H	1.256961	0.979658	1.539057
H	-0.770903	4.796773	-0.861220
H	-0.923317	1.846782	2.234091
H	-1.957202	3.762574	1.052152

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	1.337916
O1	C14	1.423795
O2	C10	1.210030
O3	C21	1.371381
O3	C18	1.375572
C4	C5	1.496739
C4	C8	1.507634
C4	C6	1.519522
C4	C7	1.508465
C5	C9	1.481486
C5	H27	1.086127
C5	C6	1.516232
C6	H28	1.084477
C6	C10	1.471449
C7	H29	1.088919
C7	H30	1.091365
C7	H31	1.091099
C8	H33	1.091401
C8	H32	1.091340
C8	H34	1.087096
C9	C11	1.336251
C9	H35	1.086021
C11	C12	1.498146
C11	C13	1.497022
C12	H37	1.093095
C12	H38	1.092780
C12	H36	1.089563
C13	H41	1.092547
C13	H40	1.093171
C13	H39	1.088332
C14	H43	1.091899
C14	C15	1.504857
C14	H42	1.089910
C15	C16	1.387492
C15	C17	1.392183
C16	H44	1.083350
C16	C18	1.387684
C17	H45	1.083070
C17	C19	1.385814
C18	C20	1.383611
C19	H46	1.081731
C19	C20	1.388858
C20	H47	1.082250
C21	C23	1.390878
C21	C22	1.389333
C22	H48	1.082615
C22	C24	1.386858
C23	H49	1.082302
C23	C25	1.388288
C24	H50	1.082081
C24	C26	1.388132
C25	H51	1.082477
C25	C26	1.387622
C26	H52	1.081655

Solvation input


CPCM Dielectric	-0.03205329Eh
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	-1117.85644351	Eh
Nuclear Repulsion	2359.08741146	Eh
Electronic Energy	-3476.94385497	Eh
One Electron Energy	-6208.38321145	Eh
Two Electron Energy	2731.43935648	Eh
Potential Energy	-2230.67240524	Eh
Kinetic Energy	1112.81596173	Eh
Virial Ratio	2.00452948
Dispersion correction	-0.029180538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.54922	28.72058	-0.82864
y	-1.76903	1.31741	-0.45162
z	1.86503	-2.39246	-0.52743
μ [Debye]			2.74796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85644351	Eh
Final Single Point Energy	-1117.88562405
CPCM Dielectric	-0.03205329	Eh
Nuclear Repulsion	2359.08741146	Eh
Dispersion correction	-0.029180538	Eh

Report data

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