Phenothrin_RR_CONF202_gas

Title:	Phenothrin_RR_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461543
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_gas
O	0.042047	-1.905328	-1.734842
O	-0.739053	0.026889	-0.921829
O	3.976081	1.784522	0.688907
C	-2.448605	-2.055699	0.751386
C	-3.300538	-1.316900	-0.236540
C	-2.035409	-1.975179	-0.710668
C	-2.894029	-3.417160	1.226658
C	-1.698169	-1.272815	1.800776
C	-4.614165	-1.830956	-0.705102
C	-0.876922	-1.151184	-1.115920
C	-5.737269	-1.823707	0.013779
C	-7.028079	-2.340693	-0.544629
C	-5.811681	-1.298007	1.414681
C	1.276896	-1.272015	-2.049153
C	2.080161	-0.967579	-0.814597
C	2.642399	0.288397	-0.651014
C	2.267009	-1.941273	0.161721
C	3.377929	0.577626	0.491381
C	3.008540	-1.646326	1.293652
C	3.561878	-0.387629	1.469765
C	3.358365	2.941308	0.310540
C	4.178639	3.967820	-0.136984
C	1.984618	3.130144	0.410202
C	3.622460	5.189436	-0.481581
C	1.442404	4.354956	0.051852
C	2.252710	5.388608	-0.393937
H	-3.224742	-0.234026	-0.169216
H	-2.139810	-2.905216	-1.259868
H	-3.575916	-3.323821	2.074315
H	-2.036157	-4.006427	1.555472
H	-3.413931	-3.979984	0.452869
H	-1.427204	-0.272760	1.470970
H	-0.780840	-1.787243	2.093626
H	-2.317401	-1.171895	2.694804
H	-4.652827	-2.219978	-1.718676
H	-7.793172	-1.560447	-0.552900
H	-7.421881	-3.155484	0.068071
H	-6.915738	-2.709963	-1.563180
H	-6.506374	-0.456167	1.474004
H	-4.848440	-0.960323	1.791692
H	-6.193300	-2.061129	2.097455
H	1.111930	-0.364234	-2.634040
H	1.799965	-1.989348	-2.682954
H	2.485167	1.048613	-1.406282
H	1.829955	-2.924423	0.042899
H	3.153033	-2.401068	2.055430
H	4.133629	-0.148199	2.356479
H	5.245851	3.803753	-0.207641
H	1.337434	2.333274	0.753418
H	4.266152	5.987137	-0.828211
H	0.372339	4.496906	0.125020
H	1.820287	6.340550	-0.670539

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	1.422930
O1	C10	1.340262
O2	C10	1.201888
O3	C21	1.364877
O3	C18	1.361396
C4	C7	1.509259
C4	C6	1.521452
C4	C5	1.499204
C4	C8	1.509066
C5	H27	1.087609
C5	C9	1.486412
C5	C6	1.502891
C6	H28	1.085122
C6	C10	1.478272
C7	H30	1.091466
C7	H29	1.091881
C7	H31	1.088953
C8	H32	1.087338
C8	H34	1.092208
C8	H33	1.091737
C9	C11	1.333494
C9	H35	1.086354
C11	C13	1.498140
C11	C12	1.498427
C12	H37	1.092870
C12	H38	1.089232
C12	H36	1.092804
C13	H39	1.093075
C13	H40	1.088118
C13	H41	1.092780
C14	H42	1.092416
C14	H43	1.090812
C14	C15	1.504009
C15	C17	1.391470
C15	C16	1.385766
C16	H44	1.083088
C16	C18	1.389145
C17	C19	1.384966
C17	H45	1.082460
C18	C20	1.386647
C19	H46	1.082044
C19	C20	1.386188
C20	H47	1.081891
C21	C23	1.390242
C21	C22	1.388112
C22	H48	1.082059
C22	C24	1.385795
C23	C25	1.386570
C23	H49	1.082426
C24	C26	1.386927
C24	H50	1.082044
C25	H51	1.081916
C25	C26	1.386997
C26	H52	1.081523

Total SCF energy

	Value	Units
Total Energy	-1117.84665628	Eh
Nuclear Repulsion	2229.62349232	Eh
Electronic Energy	-3347.47014861	Eh
One Electron Energy	-5948.10576296	Eh
Two Electron Energy	2600.63561435	Eh
Potential Energy	-2230.71101635	Eh
Kinetic Energy	1112.86436006	Eh
Virial Ratio	2.00447700
Dispersion correction	-0.025345344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.42147	32.84229	-0.57917
y	-13.54256	12.91779	-0.62478
z	7.29640	-7.26376	0.03264
μ [Debye]			2.16702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84665628	Eh
Final Single Point Energy	-1117.87200163
Nuclear Repulsion	2229.62349232	Eh
Dispersion correction	-0.025345344	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License