Phenothrin_RS_CONF17_water

Title:	Phenothrin_RS_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410006
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_CONF17_water
O	-1.994344	1.541525	-1.140637
O	-1.681705	-0.629608	-1.604862
O	2.806526	1.190512	0.983617
C	-4.298897	-1.098799	0.012202
C	-3.193618	-1.135225	1.007042
C	-3.299831	0.044822	0.031418
C	-5.672297	-0.730793	0.523664
C	-4.351757	-2.082597	-1.129725
C	-2.076625	-2.107439	0.929360
C	-2.259646	0.237216	-0.988612
C	-0.874604	-1.924695	1.482009
C	0.202806	-2.957025	1.358642
C	-0.499565	-0.688860	2.241325
C	-0.988575	1.958562	-2.070176
C	0.250941	2.414085	-1.353114
C	0.951197	1.544961	-0.519486
C	0.714386	3.712155	-1.535904
C	2.110718	1.981111	0.104417
C	1.873996	4.136996	-0.902898
C	2.581917	3.273391	-0.083496
C	3.157410	-0.094949	0.670660
C	3.286918	-0.560673	-0.632042
C	3.440869	-0.924956	1.749323
C	3.689073	-1.873616	-0.842718
C	3.853867	-2.228115	1.521176
C	3.973993	-2.712786	0.224987
H	-3.470348	-0.840789	2.015683
H	-3.665469	0.967664	0.465401
H	-5.622541	-0.011371	1.342005
H	-6.192769	-1.617387	0.890888
H	-6.281142	-0.293777	-0.269933
H	-4.879782	-1.649437	-1.981008
H	-4.909236	-2.967895	-0.817169
H	-3.379319	-2.417187	-1.478643
H	-2.262903	-3.035921	0.398202
H	0.613255	-3.227468	2.334570
H	1.038050	-2.568569	0.769326
H	-0.153311	-3.866565	0.875138
H	-0.442869	-0.898789	3.313898
H	-1.202148	0.132201	2.100976
H	0.491874	-0.336316	1.948374
H	-1.420345	2.784843	-2.634280
H	-0.756701	1.160738	-2.775884
H	0.603813	0.529887	-0.365991
H	0.167354	4.393263	-2.175720
H	2.230580	5.147874	-1.049146
H	3.487321	3.597145	0.413443
H	3.086074	0.080536	-1.480296
H	3.338206	-0.548274	2.759226
H	3.787015	-2.234979	-1.858166
H	4.072824	-2.869702	2.364635
H	4.287778	-3.732912	0.049078

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	1.339671
O1	C14	1.431619
O2	C10	1.210439
O3	C21	1.368748
O3	C18	1.371929
C4	C7	1.511042
C4	C8	1.508194
C4	C5	1.487506
C4	C6	1.518674
C5	C9	1.482872
C5	H27	1.086567
C5	C6	1.534808
C6	H28	1.083360
C6	C10	1.469511
C7	H31	1.091545
C7	H29	1.090745
C7	H30	1.091693
C8	H32	1.091385
C8	H33	1.091891
C8	H34	1.085970
C9	C11	1.335541
C9	H35	1.085775
C11	C13	1.498167
C11	C12	1.497243
C12	H36	1.092723
C12	H37	1.093537
C12	H38	1.089889
C13	H40	1.089707
C13	H39	1.094394
C13	H41	1.092272
C14	H42	1.089669
C14	H43	1.090097
C14	C15	1.502691
C15	C17	1.390388
C15	C16	1.393080
C16	H44	1.083795
C16	C18	1.387073
C17	H45	1.082828
C17	C19	1.387761
C18	C20	1.388282
C19	H46	1.081857
C19	C20	1.385058
C20	H47	1.082368
C21	C22	1.389498
C21	C23	1.390243
C22	C24	1.389220
C22	H48	1.082138
C23	C25	1.385944
C23	H49	1.082743
C24	H50	1.082271
C24	C26	1.387581
C25	H51	1.082127
C25	C26	1.389044
C26	H52	1.081694

Solvation input


CPCM Dielectric	-0.02951689Eh
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	-1117.85251452	Eh
Nuclear Repulsion	2345.52297576	Eh
Electronic Energy	-3463.37549028	Eh
One Electron Energy	-6181.19259390	Eh
Two Electron Energy	2717.81710362	Eh
Potential Energy	-2230.64126586	Eh
Kinetic Energy	1112.78875134	Eh
Virial Ratio	2.00455052
Dispersion correction	-0.029174595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.32891	15.86067	-0.46823
y	-13.22335	13.85329	0.62994
z	4.90722	-4.79296	0.11426
μ [Debye]			2.01608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85251452	Eh
Final Single Point Energy	-1117.88168912
CPCM Dielectric	-0.02951689	Eh
Nuclear Repulsion	2345.52297576	Eh
Dispersion correction	-0.029174595	Eh

Report data

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