Phenothrin_RR_CONF452_water

Title:	Phenothrin_RR_CONF452_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461981
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF452_water
O	0.320102	-2.003562	-0.773194
O	-0.540725	-3.965607	-1.394006
O	3.067331	2.112475	0.217521
C	-2.119040	-1.726287	1.034631
C	-2.333718	-0.935159	-0.220729
C	-1.949676	-2.402816	-0.316030
C	-3.312309	-2.183098	1.840094
C	-0.933632	-1.378259	1.903079
C	-3.677008	-0.524164	-0.674568
C	-0.670778	-2.876729	-0.874888
C	-4.049001	0.699726	-1.063939
C	-5.462893	0.973094	-1.481043
C	-3.146254	1.894096	-1.112210
C	1.626242	-2.363301	-1.233937
C	2.604959	-1.444457	-0.564232
C	2.358886	-0.075618	-0.510615
C	3.763545	-1.959569	0.003966
C	3.255205	0.756834	0.142831
C	4.671433	-1.109669	0.621307
C	4.417934	0.249466	0.707356
C	1.807578	2.623599	0.411915
C	1.501570	3.804195	-0.249016
C	0.889072	2.033100	1.273088
C	0.265107	4.400721	-0.044018
C	-0.349127	2.632189	1.455084
C	-0.667101	3.816536	0.802109
H	-1.530563	-0.240581	-0.441551
H	-2.761896	-3.072748	-0.576391
H	-4.140689	-2.523100	1.219963
H	-3.679194	-1.371768	2.472041
H	-3.032310	-3.010506	2.494676
H	-0.536121	-2.262866	2.405164
H	-1.253722	-0.679765	2.679216
H	-0.121554	-0.902872	1.358653
H	-4.433871	-1.303563	-0.678385
H	-5.503872	1.345176	-2.508037
H	-5.911611	1.749018	-0.855203
H	-6.091316	0.085038	-1.418158
H	-2.108315	1.672232	-0.873620
H	-3.490037	2.659153	-0.410956
H	-3.170272	2.354311	-2.103116
H	1.661676	-2.257435	-2.321348
H	1.854820	-3.400912	-0.988711
H	1.467636	0.336725	-0.968178
H	3.954021	-3.024837	-0.029230
H	5.573850	-1.512076	1.061812
H	5.111433	0.912655	1.208413
H	2.227823	4.254228	-0.914040
H	1.128440	1.118677	1.801021
H	0.030136	5.323963	-0.557330
H	-1.067183	2.167695	2.118940
H	-1.634205	4.278025	0.950389

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	1.430978
O1	C10	1.324615
O2	C10	1.213282
O3	C21	1.373322
O3	C18	1.370634
C4	C8	1.510138
C4	C7	1.510410
C4	C5	1.499299
C4	C6	1.520086
C5	H27	1.084555
C5	C6	1.520062
C5	C9	1.476250
C6	C10	1.473939
C6	H28	1.084573
C7	H31	1.091550
C7	H30	1.091887
C7	H29	1.089209
C8	H33	1.092126
C8	H34	1.087135
C8	H32	1.092078
C9	H35	1.086425
C9	C11	1.337122
C11	C13	1.497933
C11	C12	1.499265
C12	H36	1.093088
C12	H38	1.089731
C12	H37	1.093198
C13	H39	1.087872
C13	H41	1.092826
C13	H40	1.093278
C14	H43	1.090422
C14	H42	1.093127
C14	C15	1.500222
C15	C16	1.391814
C15	C17	1.389428
C16	C18	1.386851
C16	H44	1.083382
C17	H45	1.082672
C17	C19	1.388417
C18	C20	1.388542
C19	C20	1.385249
C19	H46	1.081819
C20	H47	1.082506
C21	C23	1.390669
C21	C22	1.387183
C22	H48	1.082696
C22	C24	1.388059
C23	H49	1.082672
C23	C25	1.387504
C24	H50	1.082163
C24	C26	1.387881
C25	C26	1.389303
C25	H51	1.082619
C26	H52	1.081781

Solvation input


CPCM Dielectric	-0.03128062Eh
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	-1117.85431566	Eh
Nuclear Repulsion	2319.15912817	Eh
Electronic Energy	-3437.01344383	Eh
One Electron Energy	-6126.93595392	Eh
Two Electron Energy	2689.92251009	Eh
Potential Energy	-2230.65151135	Eh
Kinetic Energy	1112.79719568	Eh
Virial Ratio	2.00454451
Dispersion correction	-0.027878953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.69941	25.31282	-0.38659
y	2.47591	-1.33401	1.14190
z	4.17756	-3.43715	0.74041
μ [Debye]			3.59608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85431566	Eh
Final Single Point Energy	-1117.88219462
CPCM Dielectric	-0.03128062	Eh
Nuclear Repulsion	2319.15912817	Eh
Dispersion correction	-0.027878953	Eh

Report data

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