Phenothrin_RS_CONF355_water

Title:	Phenothrin_RS_CONF355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405796
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_CONF355_water
O	-1.837476	1.164945	0.128167
O	-3.280358	1.858508	1.674982
O	3.081822	0.187092	-1.355287
C	-3.966310	-0.806720	-0.796014
C	-3.138480	-1.527502	0.209461
C	-3.744577	-0.163905	0.562483
C	-5.375235	-1.307920	-1.014620
C	-3.353350	-0.247472	-2.056205
C	-1.681110	-1.747815	0.062267
C	-2.946748	1.039689	0.841864
C	-0.896971	-2.146705	1.067252
C	0.556454	-2.434533	0.861296
C	-1.425231	-2.338275	2.460932
C	-1.018643	2.318563	0.365918
C	0.139238	2.256811	-0.583917
C	1.066091	1.220245	-0.488266
C	0.296768	3.240270	-1.552066
C	2.152084	1.192417	-1.351452
C	1.382465	3.195831	-2.416581
C	2.316605	2.179672	-2.316964
C	3.476636	-0.437949	-0.200163
C	3.794953	-1.785237	-0.306655
C	3.624240	0.231580	1.008004
C	4.253951	-2.470087	0.808284
C	4.073953	-0.470208	2.118401
C	4.388120	-1.819364	2.027526
H	-3.651841	-2.327184	0.737550
H	-4.600556	-0.211887	1.225405
H	-5.387616	-2.094992	-1.771072
H	-6.026353	-0.503673	-1.362324
H	-5.808546	-1.717258	-0.101542
H	-3.411983	-0.998693	-2.846095
H	-2.310584	0.040242	-1.963896
H	-3.910896	0.626849	-2.396207
H	-1.243811	-1.618816	-0.922923
H	0.856242	-2.307530	-0.178303
H	0.800433	-3.457492	1.160827
H	1.177213	-1.778705	1.478164
H	-0.617534	-2.354540	3.193014
H	-1.961224	-3.286339	2.558165
H	-2.120139	-1.548178	2.750203
H	-0.672486	2.313785	1.401692
H	-1.594528	3.230855	0.202988
H	0.935815	0.450073	0.263158
H	-0.426938	4.041632	-1.630462
H	1.506535	3.962292	-3.169875
H	3.168193	2.143759	-2.984324
H	3.680145	-2.292079	-1.256470
H	3.395539	1.286065	1.093817
H	4.500147	-3.520231	0.721419
H	4.185737	0.050332	3.060496
H	4.740370	-2.356949	2.897626

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	1.434520
O1	C10	1.324967
O2	C10	1.214844
O3	C18	1.369345
O3	C21	1.371447
C4	C8	1.508827
C4	C6	1.519174
C4	C5	1.488559
C4	C7	1.511311
C5	H27	1.087156
C5	C9	1.481260
C5	C6	1.533419
C6	H28	1.083729
C6	C10	1.470790
C7	H31	1.090425
C7	H29	1.091721
C7	H30	1.091635
C8	H33	1.085662
C8	H34	1.091282
C8	H32	1.091649
C9	H35	1.085574
C9	C11	1.335658
C11	C13	1.502698
C11	C12	1.495897
C12	H38	1.093608
C12	H37	1.093476
C12	H36	1.089389
C13	H39	1.090222
C13	H40	1.093420
C13	H41	1.091251
C14	H42	1.092097
C14	H43	1.091085
C14	C15	1.498896
C15	C16	1.393799
C15	C17	1.389000
C16	C18	1.387532
C16	H44	1.083870
C17	H45	1.082625
C17	C19	1.388560
C18	C20	1.390666
C19	C20	1.383879
C19	H46	1.081808
C20	H47	1.082525
C21	C22	1.388471
C21	C23	1.389145
C22	C24	1.386646
C22	H48	1.082690
C23	H49	1.082408
C23	C25	1.388427
C24	H50	1.082109
C24	C26	1.388522
C25	H51	1.082128
C25	C26	1.388229
C26	H52	1.081736

Solvation input


CPCM Dielectric	-0.03064394Eh
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	-1117.85083052	Eh
Nuclear Repulsion	2334.63082342	Eh
Electronic Energy	-3452.48165395	Eh
One Electron Energy	-6158.52930382	Eh
Two Electron Energy	2706.04764988	Eh
Potential Energy	-2230.65411738	Eh
Kinetic Energy	1112.80328685	Eh
Virial Ratio	2.00453588
Dispersion correction	-0.028824534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.93140	14.40592	0.47452
y	-13.51408	12.74759	-0.76650
z	1.95975	-2.32901	-0.36925
μ [Debye]			2.47618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85083052	Eh
Final Single Point Energy	-1117.87965506
CPCM Dielectric	-0.03064394	Eh
Nuclear Repulsion	2334.63082342	Eh
Dispersion correction	-0.028824534	Eh

Report data

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