Phenothrin_RR_CONF202_water

Title:	Phenothrin_RR_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461947
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_CONF202_water
O	0.021657	-1.860555	-1.775246
O	-0.807323	0.009261	-0.873490
O	3.979685	1.821405	0.709158
C	-2.387546	-2.251993	0.716718
C	-3.304416	-1.459566	-0.167000
C	-2.047041	-2.038408	-0.753273
C	-2.782000	-3.655528	1.101483
C	-1.616210	-1.532645	1.794999
C	-4.622777	-1.986363	-0.604946
C	-0.917742	-1.169289	-1.125437
C	-5.770451	-1.783036	0.046999
C	-7.067884	-2.326293	-0.467543
C	-5.865180	-1.009949	1.325967
C	1.254270	-1.192523	-2.052698
C	2.019522	-0.893334	-0.793451
C	2.623718	0.346266	-0.637976
C	2.138472	-1.852334	0.209743
C	3.332815	0.627440	0.523056
C	2.854914	-1.560828	1.359884
C	3.450850	-0.319104	1.528792
C	3.391166	2.996257	0.311930
C	4.234927	3.982967	-0.178926
C	2.027032	3.229596	0.442145
C	3.707911	5.214247	-0.541785
C	1.513146	4.461611	0.062715
C	2.346107	5.458077	-0.428850
H	-3.267661	-0.387695	0.008802
H	-2.157309	-2.922642	-1.372328
H	-3.467260	-3.637992	1.951876
H	-1.904219	-4.233539	1.396148
H	-3.275299	-4.189807	0.290221
H	-1.436550	-0.483741	1.568098
H	-0.650596	-2.009854	1.976570
H	-2.178875	-1.569057	2.729834
H	-4.642289	-2.573807	-1.518557
H	-7.783094	-1.521463	-0.655818
H	-7.534833	-2.987069	0.267209
H	-6.940147	-2.886866	-1.393347
H	-6.515720	-0.139725	1.206243
H	-4.900660	-0.660494	1.690719
H	-6.316066	-1.622983	2.110382
H	1.082533	-0.284212	-2.633426
H	1.806072	-1.889130	-2.683506
H	2.531085	1.089102	-1.421581
H	1.674726	-2.824284	0.099633
H	2.945920	-2.303988	2.140991
H	4.002262	-0.087384	2.430953
H	5.295848	3.788610	-0.272150
H	1.365530	2.466667	0.832612
H	4.368329	5.982474	-0.922039
H	0.450622	4.641798	0.160570
H	1.936956	6.416121	-0.720140

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	1.429189
O1	C10	1.335130
O2	C10	1.210227
O3	C21	1.372742
O3	C18	1.370630
C4	C7	1.507829
C4	C6	1.523954
C4	C5	1.499850
C4	C8	1.508347
C5	H27	1.086814
C5	C9	1.485728
C5	C6	1.503252
C6	H28	1.085015
C6	C10	1.472817
C7	H29	1.092272
C7	H31	1.089470
C7	H30	1.091524
C8	H34	1.091712
C8	H32	1.088100
C8	H33	1.092294
C9	C11	1.335489
C9	H35	1.086350
C11	C13	1.497463
C11	C12	1.497736
C12	H37	1.092944
C12	H38	1.089804
C12	H36	1.093034
C13	H40	1.088789
C13	H41	1.092893
C13	H39	1.093081
C14	H43	1.089801
C14	H42	1.091681
C14	C15	1.503605
C15	C17	1.392921
C15	C16	1.387744
C16	H44	1.083708
C16	C18	1.389199
C17	C19	1.386034
C17	H45	1.082530
C18	C20	1.386139
C19	H46	1.081988
C19	C20	1.387641
C20	H47	1.082425
C21	C23	1.390059
C21	C22	1.387973
C22	H48	1.082598
C22	C24	1.387611
C23	C25	1.387770
C23	H49	1.082640
C24	C26	1.388063
C24	H50	1.082090
C25	H51	1.082128
C25	C26	1.388670
C26	H52	1.081713

Solvation input


CPCM Dielectric	-0.02995988Eh
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	-1117.85510913	Eh
Nuclear Repulsion	2223.83320004	Eh
Electronic Energy	-3341.68830917	Eh
One Electron Energy	-5937.71953832	Eh
Two Electron Energy	2596.03122915	Eh
Potential Energy	-2230.66279011	Eh
Kinetic Energy	1112.80768098	Eh
Virial Ratio	2.00453576
Dispersion correction	-0.025211445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.09048	32.37920	-0.71128
y	-13.91516	12.85593	-1.05924
z	7.04211	-7.08327	-0.04117
μ [Debye]			3.24475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85510913	Eh
Final Single Point Energy	-1117.88032057
CPCM Dielectric	-0.02995988	Eh
Nuclear Repulsion	2223.83320004	Eh
Dispersion correction	-0.025211445	Eh

Report data

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