Phenothrin_RR_CONF24_water

Title:	Phenothrin_RR_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417227
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_CONF24_water
O	0.691228	-2.272182	-1.363681
O	0.160246	-2.475166	0.796774
O	3.003696	2.091544	-0.074067
C	-2.774829	-2.430596	-0.353527
C	-2.436311	-1.073585	0.183105
C	-1.487518	-1.750085	-0.788485
C	-3.834501	-2.561953	-1.420032
C	-2.745050	-3.604539	0.593341
C	-3.133953	0.154201	-0.253082
C	-0.161247	-2.200311	-0.336912
C	-3.739393	1.044602	0.539146
C	-4.382608	2.270006	-0.036163
C	-3.830507	0.934451	2.029994
C	2.044091	-2.624879	-1.077937
C	2.771299	-1.557614	-0.308254
C	2.520292	-0.213083	-0.553263
C	3.731965	-1.918310	0.630340
C	3.215468	0.754249	0.158612
C	4.440182	-0.940394	1.312629
C	4.179275	0.404037	1.091201
C	1.715327	2.565282	-0.094464
C	0.735947	2.079841	0.764340
C	1.434382	3.597797	-0.978152
C	-0.533532	2.637692	0.726975
C	0.160516	4.148551	-1.000313
C	-0.830133	3.669244	-0.154315
H	-2.096294	-1.082134	1.213513
H	-1.503863	-1.366888	-1.802924
H	-3.712341	-3.500406	-1.963690
H	-3.803197	-1.752867	-2.148462
H	-4.829139	-2.567909	-0.969944
H	-3.746576	-3.769564	0.994955
H	-2.078392	-3.458185	1.439835
H	-2.445073	-4.518920	0.077810
H	-3.140706	0.343732	-1.322642
H	-3.955093	3.176545	0.400524
H	-5.451768	2.296496	0.190156
H	-4.264358	2.329041	-1.117845
H	-4.876476	0.935122	2.347234
H	-3.365694	1.799863	2.510115
H	-3.365478	0.037987	2.434802
H	2.501471	-2.764571	-2.057575
H	2.093693	-3.581136	-0.553400
H	1.783528	0.086433	-1.289375
H	3.923203	-2.965277	0.830397
H	5.186227	-1.224867	2.042661
H	4.713472	1.170968	1.637023
H	0.952472	1.280413	1.461464
H	2.206965	3.967596	-1.640356
H	-1.292447	2.262811	1.400891
H	-0.056195	4.953766	-1.689962
H	-1.823037	4.098255	-0.177211

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	1.336463
O1	C14	1.426984
O2	C10	1.210019
O3	C18	1.373807
O3	C21	1.372858
C4	C5	1.498014
C4	C8	1.508505
C4	C6	1.519689
C4	C7	1.509169
C5	H27	1.085092
C5	C6	1.517184
C5	C9	1.477979
C6	H28	1.084525
C6	C10	1.471603
C7	H29	1.091412
C7	H30	1.089133
C7	H31	1.091751
C8	H32	1.091596
C8	H34	1.091719
C8	H33	1.087384
C9	H35	1.086244
C9	C11	1.336786
C11	C13	1.497686
C11	C12	1.498773
C12	H36	1.093288
C12	H37	1.093172
C12	H38	1.089727
C13	H41	1.088012
C13	H39	1.093020
C13	H40	1.093392
C14	C15	1.503429
C14	H43	1.091800
C14	H42	1.090138
C15	C17	1.390662
C15	C16	1.389531
C16	H44	1.083694
C16	C18	1.387720
C17	H45	1.082929
C17	C19	1.386870
C18	C20	1.386108
C19	H46	1.081876
C19	C20	1.387299
C20	H47	1.082345
C21	C23	1.387776
C21	C22	1.390102
C22	H48	1.082566
C22	C24	1.387145
C23	C25	1.388004
C23	H49	1.082659
C24	C26	1.388792
C24	H50	1.081966
C25	C26	1.388104
C25	H51	1.082105
C26	H52	1.081866

Solvation input


CPCM Dielectric	-0.03175058Eh
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	-1117.85691392	Eh
Nuclear Repulsion	2331.54865993	Eh
Electronic Energy	-3449.40557385	Eh
One Electron Energy	-6153.08333669	Eh
Two Electron Energy	2703.67776284	Eh
Potential Energy	-2230.66609666	Eh
Kinetic Energy	1112.80918273	Eh
Virial Ratio	2.00453603
Dispersion correction	-0.027584852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.93955	29.00787	-0.93169
y	-3.22100	3.04053	-0.18048
z	2.09146	-2.79080	-0.69935
μ [Debye]			2.99641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85691392	Eh
Final Single Point Energy	-1117.88449877
CPCM Dielectric	-0.03175058	Eh
Nuclear Repulsion	2331.54865993	Eh
Dispersion correction	-0.027584852	Eh

Report data

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