Phenothrin_RR_CONF349_water

Title:	Phenothrin_RR_CONF349_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461966
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_CONF349_water
O	0.310480	-2.924696	0.223907
O	0.697518	-2.622575	-1.951001
O	1.854121	1.743906	1.412537
C	-2.679816	-2.631992	-0.407383
C	-2.104298	-1.313717	0.006491
C	-1.449852	-2.106945	-1.122594
C	-3.937004	-2.670961	-1.244971
C	-2.595437	-3.790883	0.556599
C	-2.707828	-0.006729	-0.310077
C	-0.063615	-2.585881	-1.008194
C	-2.702770	1.079933	0.470827
C	-3.337346	2.356963	0.007941
C	-2.097991	1.156107	1.839166
C	1.714014	-3.043099	0.475063
C	2.388716	-1.705947	0.347207
C	1.817572	-0.584209	0.944944
C	3.562037	-1.568771	-0.381884
C	2.423638	0.649746	0.798578
C	4.169350	-0.325461	-0.505759
C	3.599989	0.795324	0.076537
C	1.180302	2.649838	0.637414
C	0.755849	2.381529	-0.658625
C	0.903616	3.877239	1.230385
C	0.060512	3.360244	-1.358705
C	0.204032	4.839231	0.519780
C	-0.217265	4.590112	-0.780898
H	-1.561423	-1.357556	0.943244
H	-1.650114	-1.733446	-2.120745
H	-3.972158	-1.884635	-1.997730
H	-4.819641	-2.566826	-0.611215
H	-4.016134	-3.626891	-1.765600
H	-2.456819	-4.733966	0.024770
H	-3.531926	-3.865174	1.112451
H	-1.796115	-3.692199	1.286663
H	-3.179032	0.078481	-1.285066
H	-4.173204	2.636502	0.655028
H	-3.711040	2.286393	-1.013379
H	-2.625082	3.185034	0.051223
H	-1.316095	1.919769	1.867745
H	-1.662513	0.222535	2.189277
H	-2.849873	1.463681	2.570436
H	2.173325	-3.783057	-0.181995
H	1.778158	-3.418070	1.495944
H	0.899778	-0.660490	1.516966
H	4.001775	-2.434843	-0.860360
H	5.084835	-0.226682	-1.073599
H	4.061549	1.769147	-0.027440
H	0.952924	1.427477	-1.129842
H	1.234351	4.072079	2.242807
H	-0.268351	3.148610	-2.367822
H	-0.007923	5.792261	0.986613
H	-0.759732	5.344516	-1.334515

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	1.430736
O1	C10	1.331471
O2	C10	1.212252
O3	C21	1.369511
O3	C18	1.377854
C4	C5	1.496784
C4	C8	1.509771
C4	C7	1.511156
C4	C6	1.516579
C5	C9	1.474002
C5	H27	1.083578
C5	C6	1.527201
C6	H28	1.084395
C6	C10	1.471095
C7	H30	1.091576
C7	H31	1.091384
C7	H29	1.089124
C8	H33	1.091560
C8	H32	1.091541
C8	H34	1.087036
C9	C11	1.338160
C9	H35	1.086231
C11	C13	1.497969
C11	C12	1.499252
C12	H38	1.093112
C12	H37	1.089827
C12	H36	1.093399
C13	H39	1.093324
C13	H40	1.088014
C13	H41	1.093016
C14	H43	1.089457
C14	C15	1.503178
C14	H42	1.090976
C15	C16	1.393482
C15	C17	1.388191
C16	H44	1.084147
C16	C18	1.382528
C17	C19	1.389242
C17	H45	1.082769
C18	C20	1.387926
C19	H46	1.081810
C19	C20	1.385424
C20	H47	1.082673
C21	C23	1.390929
C21	C22	1.389916
C22	H48	1.082173
C22	C24	1.389780
C23	H49	1.082750
C23	C25	1.385571
C24	C26	1.386938
C24	H50	1.082246
C25	C26	1.389717
C25	H51	1.082185
C26	H52	1.081613

Solvation input


CPCM Dielectric	-0.03196682Eh
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	-1117.85361429	Eh
Nuclear Repulsion	2370.27744390	Eh
Electronic Energy	-3488.13105819	Eh
One Electron Energy	-6230.25885449	Eh
Two Electron Energy	2742.12779630	Eh
Potential Energy	-2230.66254564	Eh
Kinetic Energy	1112.80893135	Eh
Virial Ratio	2.00453329
Dispersion correction	-0.029763914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.19529	22.56619	-0.62909
y	-0.89036	0.92142	0.03106
z	1.25463	-0.49320	0.76142
μ [Debye]			2.51174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85361429	Eh
Final Single Point Energy	-1117.88337821
CPCM Dielectric	-0.03196682	Eh
Nuclear Repulsion	2370.2774439	Eh
Dispersion correction	-0.029763914	Eh

Report data

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