Phenothrin_RS_CONF14_water

Title:	Phenothrin_RS_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405872
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_CONF14_water
O	-1.997437	1.519129	-1.209696
O	-1.668550	-0.658395	-1.629514
O	2.810446	1.199459	0.967759
C	-4.289647	-1.124828	-0.022953
C	-3.197242	-1.106297	0.986377
C	-3.313720	0.038053	-0.030875
C	-5.676047	-0.766072	0.459128
C	-4.311180	-2.149017	-1.129909
C	-2.060425	-2.057689	0.957338
C	-2.258689	0.217187	-1.037947
C	-0.867361	-1.822647	1.509758
C	0.233681	-2.834966	1.446294
C	-0.531424	-0.543846	2.215655
C	-0.969578	1.924381	-2.121933
C	0.245840	2.398870	-1.376697
C	0.965382	1.525704	-0.563023
C	0.660243	3.719565	-1.504121
C	2.096173	1.982169	0.098359
C	1.791194	4.164775	-0.834027
C	2.517843	3.298986	-0.034586
C	3.167968	-0.088138	0.674610
C	3.284771	-0.583044	-0.618265
C	3.478216	-0.889367	1.767818
C	3.701739	-1.895389	-0.803480
C	3.906543	-2.191547	1.564873
C	4.014423	-2.705223	0.278904
H	-3.491869	-0.782033	1.980783
H	-3.701946	0.967244	0.368545
H	-5.650161	-0.020125	1.254279
H	-6.185072	-1.649785	0.848318
H	-6.282393	-0.365884	-0.355460
H	-4.830584	-1.753552	-2.004423
H	-4.863039	-3.029106	-0.794486
H	-3.329324	-2.483802	-1.450629
H	-2.223505	-3.013363	0.468327
H	0.642459	-3.043660	2.438085
H	1.063982	-2.457644	0.843143
H	-0.097658	-3.776893	1.009444
H	0.485457	-0.222435	1.982974
H	-0.567342	-0.681428	3.300328
H	-1.207081	0.273410	1.965736
H	-1.390919	2.739582	-2.709055
H	-0.717195	1.115704	-2.807472
H	0.650387	0.494543	-0.454271
H	0.097847	4.402085	-2.128792
H	2.110618	5.193384	-0.935289
H	3.400543	3.639342	0.491425
H	3.063946	0.034450	-1.478872
H	3.386834	-0.489630	2.769938
H	3.789764	-2.279432	-1.811389
H	4.148484	-2.808726	2.420158
H	4.340924	-3.724477	0.122276

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	1.338956
O1	C14	1.432794
O2	C10	1.210314
O3	C21	1.368088
O3	C18	1.370648
C4	C8	1.508237
C4	C7	1.511030
C4	C5	1.487427
C4	C6	1.518153
C5	C9	1.482681
C5	H27	1.086644
C5	C6	1.535547
C6	H28	1.083352
C6	C10	1.469481
C7	H30	1.091569
C7	H31	1.091494
C7	H29	1.090583
C8	H34	1.085810
C8	H32	1.091306
C8	H33	1.091611
C9	H35	1.085836
C9	C11	1.335595
C11	C13	1.498825
C11	C12	1.497034
C12	H36	1.092841
C12	H37	1.093418
C12	H38	1.089885
C13	H40	1.093954
C13	H41	1.089440
C13	H39	1.091555
C14	H42	1.089400
C14	H43	1.089780
C14	C15	1.502584
C15	C17	1.390037
C15	C16	1.393637
C16	H44	1.083671
C16	C18	1.387254
C17	H45	1.082745
C17	C19	1.387908
C18	C20	1.389060
C19	H46	1.081814
C19	C20	1.384455
C20	H47	1.082446
C21	C22	1.389281
C21	C23	1.390441
C22	C24	1.389394
C22	H48	1.081992
C23	C25	1.385757
C23	H49	1.082767
C24	H50	1.082182
C24	C26	1.387500
C25	H51	1.082108
C25	C26	1.388963
C26	H52	1.081672

Solvation input


CPCM Dielectric	-0.02937306Eh
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	-1117.85227258	Eh
Nuclear Repulsion	2346.93738251	Eh
Electronic Energy	-3464.78965510	Eh
One Electron Energy	-6184.01655987	Eh
Two Electron Energy	2719.22690477	Eh
Potential Energy	-2230.64609695	Eh
Kinetic Energy	1112.79382437	Eh
Virial Ratio	2.00454572
Dispersion correction	-0.029286699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.29012	15.83228	-0.45784
y	-12.93071	13.57066	0.63995
z	5.11348	-4.96954	0.14394
μ [Debye]			2.03324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85227258	Eh
Final Single Point Energy	-1117.88155928
CPCM Dielectric	-0.02937306	Eh
Nuclear Repulsion	2346.93738251	Eh
Dispersion correction	-0.029286699	Eh

Report data

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