Phenothrin_RS_CONF60_water

Title:	Phenothrin_RS_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409915
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_CONF60_water
O	-1.372521	1.366204	-1.396595
O	-1.546623	1.409439	0.830783
O	3.601382	0.730477	-0.338925
C	-1.492711	-1.732021	0.296385
C	-2.906983	-1.376880	0.636856
C	-2.157572	-0.562069	-0.412899
C	-1.273217	-2.953371	-0.562370
C	-0.371799	-1.493833	1.275643
C	-3.323249	-0.850931	1.950974
C	-1.682364	0.816243	-0.214157
C	-4.452176	-1.164408	2.599092
C	-4.744203	-0.566694	3.943791
C	-5.516805	-2.094478	2.100796
C	-0.844538	2.685117	-1.416092
C	0.641065	2.750610	-1.170786
C	1.407374	1.630959	-0.870001
C	1.250999	3.997975	-1.276907
C	2.779662	1.768746	-0.683276
C	2.617518	4.119887	-1.087127
C	3.392681	3.008591	-0.794144
C	3.230517	-0.578415	-0.533429
C	2.792940	-1.041838	-1.768055
C	3.382343	-1.445695	0.538082
C	2.491590	-2.388012	-1.915785
C	3.092483	-2.793350	0.371739
C	2.638984	-3.267939	-0.850491
H	-3.638207	-2.022792	0.164374
H	-2.446401	-0.768847	-1.436658
H	-0.355190	-2.858431	-1.145708
H	-2.096875	-3.114687	-1.258605
H	-1.181376	-3.846679	0.058465
H	0.562093	-1.302219	0.743873
H	-0.222356	-2.388181	1.883332
H	-0.539162	-0.664491	1.957617
H	-2.651085	-0.163112	2.448042
H	-5.699219	-0.034944	3.936742
H	-3.971296	0.132741	4.261958
H	-4.831406	-1.344002	4.707653
H	-6.452450	-1.551453	1.937813
H	-5.733257	-2.858473	2.851837
H	-5.266017	-2.606463	1.173268
H	-1.374000	3.329034	-0.710529
H	-1.061117	3.060401	-2.416426
H	0.952290	0.652995	-0.785426
H	0.656315	4.872203	-1.512873
H	3.089783	5.089429	-1.174512
H	4.461261	3.101036	-0.648471
H	2.689308	-0.366364	-2.607830
H	3.728391	-1.070692	1.492793
H	2.145484	-2.750268	-2.874869
H	3.212427	-3.469579	1.207831
H	2.404022	-4.316474	-0.975521

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	1.420802
O1	C10	1.340380
O2	C10	1.209217
O3	C21	1.374253
O3	C18	1.368139
C4	C8	1.507356
C4	C7	1.509084
C4	C5	1.497401
C4	C6	1.521155
C5	H27	1.084034
C5	C9	1.475400
C5	C6	1.525621
C6	H28	1.083634
C6	C10	1.471416
C7	H31	1.091728
C7	H30	1.090495
C7	H29	1.091820
C8	H32	1.091627
C8	H33	1.091548
C8	H34	1.086695
C9	C11	1.338955
C9	H35	1.082578
C11	C13	1.498921
C11	C12	1.500252
C12	H37	1.089874
C12	H36	1.093098
C12	H38	1.093297
C13	H41	1.088729
C13	H39	1.094016
C13	H40	1.092979
C14	H43	1.090143
C14	H42	1.092144
C14	C15	1.507143
C15	C16	1.389719
C15	C17	1.392552
C16	C18	1.391771
C16	H44	1.081974
C17	C19	1.385010
C17	H45	1.083330
C18	C20	1.387552
C19	H46	1.081981
C19	C20	1.386252
C20	H47	1.082419
C21	C22	1.389437
C21	C23	1.386853
C22	C24	1.387379
C22	H48	1.082694
C23	C25	1.388475
C23	H49	1.082520
C24	C26	1.389550
C24	H50	1.082063
C25	H51	1.081999
C25	C26	1.387351
C26	H52	1.081788

Solvation input


CPCM Dielectric	-0.03129821Eh
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	-1117.85329104	Eh
Nuclear Repulsion	2315.51080591	Eh
Electronic Energy	-3433.36409696	Eh
One Electron Energy	-6120.94099683	Eh
Two Electron Energy	2687.57689987	Eh
Potential Energy	-2230.62774792	Eh
Kinetic Energy	1112.77445688	Eh
Virial Ratio	2.00456412
Dispersion correction	-0.027647490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.04663	21.37026	-0.67637
y	-15.88166	14.89589	-0.98577
z	10.65195	-11.73459	-1.08264
μ [Debye]			4.09958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85329104	Eh
Final Single Point Energy	-1117.88093853
CPCM Dielectric	-0.03129821	Eh
Nuclear Repulsion	2315.51080591	Eh
Dispersion correction	-0.027647490	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License