Phenothrin_RS_CONF206_water

Title:	Phenothrin_RS_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462371
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_RS_CONF206_water
O	-1.677687	1.764600	-0.614071
O	-1.015035	0.721002	1.250667
O	2.997043	0.426626	-2.034859
C	-2.021862	-1.813943	-0.337066
C	-3.115419	-1.427956	0.594496
C	-2.493021	-0.365701	-0.305794
C	-2.399107	-2.572149	-1.587325
C	-0.657959	-2.185767	0.187393
C	-2.958678	-1.445581	2.070872
C	-1.658124	0.718717	0.226154
C	-3.626578	-0.660617	2.919485
C	-3.463700	-0.796966	4.401925
C	-4.568633	0.414953	2.476405
C	-0.900899	2.909450	-0.293629
C	0.555842	2.772007	-0.650317
C	1.102716	1.604988	-1.162545
C	1.371567	3.890714	-0.480727
C	2.454906	1.564126	-1.483712
C	2.711920	3.839514	-0.820618
C	3.270015	2.668718	-1.319522
C	2.916340	-0.749014	-1.332122
C	2.977961	-0.793079	0.055669
C	2.823869	-1.919297	-2.074197
C	2.957321	-2.025508	0.694832
C	2.808939	-3.143024	-1.420684
C	2.874775	-3.203516	-0.034943
H	-4.114017	-1.687965	0.251796
H	-3.097866	-0.069195	-1.154321
H	-2.426126	-3.645282	-1.388588
H	-1.672230	-2.400444	-2.383390
H	-3.380558	-2.277887	-1.960339
H	-0.615750	-3.262389	0.362227
H	-0.391932	-1.694851	1.119650
H	0.109755	-1.944623	-0.550487
H	-2.282517	-2.190092	2.481520
H	-4.420288	-1.020309	4.881147
H	-3.108493	0.136945	4.845093
H	-2.761081	-1.586215	4.668085
H	-5.556962	0.273444	2.921139
H	-4.691479	0.461515	1.395817
H	-4.217019	1.393231	2.815608
H	-1.008934	3.173449	0.761287
H	-1.342094	3.721139	-0.872740
H	0.499644	0.723335	-1.342236
H	0.949685	4.808351	-0.088747
H	3.334592	4.714664	-0.691074
H	4.318950	2.619293	-1.581198
H	3.053853	0.115494	0.639471
H	2.772801	-1.870747	-3.154606
H	3.010300	-2.059270	1.775245
H	2.739607	-4.053022	-2.002133
H	2.860716	-4.159213	0.471696

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	1.341727
O1	C14	1.420128
O2	C10	1.209626
O3	C21	1.372036
O3	C18	1.375348
C4	C8	1.507827
C4	C6	1.523277
C4	C5	1.487501
C4	C7	1.510079
C5	C6	1.525217
C5	C9	1.484778
C5	H27	1.087311
C6	C10	1.468327
C6	H28	1.083398
C7	H30	1.091582
C7	H31	1.090402
C7	H29	1.091715
C8	H33	1.086679
C8	H32	1.091542
C8	H34	1.091788
C9	H35	1.086334
C9	C11	1.335067
C11	C12	1.497581
C11	C13	1.496876
C12	H36	1.092976
C12	H38	1.089692
C12	H37	1.093051
C13	H41	1.093489
C13	H40	1.088545
C13	H39	1.092981
C14	H43	1.090349
C14	H42	1.092801
C14	C15	1.506058
C15	C17	1.394874
C15	C16	1.386860
C16	C18	1.390408
C16	H44	1.083188
C17	C19	1.383725
C17	H45	1.083370
C18	C20	1.382564
C19	H46	1.081845
C19	C20	1.389654
C20	H47	1.082212
C21	C22	1.389857
C21	C23	1.388808
C22	C24	1.388466
C22	H48	1.082631
C23	C25	1.387375
C23	H49	1.082704
C24	H50	1.082238
C24	C26	1.388196
C25	C26	1.388622
C25	H51	1.082121
C26	H52	1.081775

Solvation input


CPCM Dielectric	-0.03255382Eh
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	-1117.85357131	Eh
Nuclear Repulsion	2340.06982029	Eh
Electronic Energy	-3457.92339160	Eh
One Electron Energy	-6170.64359564	Eh
Two Electron Energy	2712.72020404	Eh
Potential Energy	-2230.64557874	Eh
Kinetic Energy	1112.79200743	Eh
Virial Ratio	2.00454853
Dispersion correction	-0.028189715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.74618	18.73354	-1.01265
y	-11.15295	11.31517	0.16222
z	11.87337	-12.09419	-0.22082
μ [Debye]			2.66650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85357131	Eh
Final Single Point Energy	-1117.88176103
CPCM Dielectric	-0.03255382	Eh
Nuclear Repulsion	2340.06982029	Eh
Dispersion correction	-0.028189715	Eh

Report data

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