Phenothrin_RR_CONF44_gas

Title:	Phenothrin_RR_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417571
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_RR_CONF44_gas
O	0.693564	-2.089230	-1.502882
O	0.098453	-2.968161	0.465484
O	2.670118	2.203724	0.468823
C	-2.813106	-2.508925	-0.588867
C	-2.414638	-1.383141	0.311798
C	-1.510742	-1.780976	-0.849485
C	-3.893486	-2.296923	-1.624054
C	-2.815212	-3.909509	-0.025039
C	-3.088324	-0.072363	0.322572
C	-0.187828	-2.356510	-0.529231
C	-3.062423	0.827924	1.310296
C	-3.836947	2.108595	1.204467
C	-2.290801	0.677978	2.586473
C	2.060940	-2.369093	-1.216164
C	2.608564	-1.405574	-0.199642
C	2.391654	-0.043225	-0.375835
C	3.305120	-1.856370	0.910844
C	2.842933	0.857506	0.577226
C	3.788718	-0.944624	1.838005
C	3.551689	0.409828	1.685760
C	1.595677	2.731806	-0.185325
C	0.310628	2.212449	-0.071414
C	1.826125	3.871589	-0.943420
C	-0.733606	2.835430	-0.737586
C	0.769183	4.493847	-1.589021
C	-0.513720	3.975781	-1.496361
H	-2.029044	-1.715140	1.269180
H	-1.514248	-1.119742	-1.708581
H	-3.832043	-1.326873	-2.115935
H	-4.883400	-2.378836	-1.171711
H	-3.820027	-3.056759	-2.403671
H	-2.610292	-4.643670	-0.806659
H	-3.800533	-4.134254	0.387452
H	-2.082608	-4.050147	0.764991
H	-3.674808	0.174922	-0.557313
H	-4.573328	2.185820	2.008563
H	-4.370675	2.191716	0.257878
H	-3.180643	2.977341	1.300916
H	-1.597423	1.513971	2.708555
H	-1.708763	-0.238639	2.645144
H	-2.960526	0.703878	3.449471
H	2.570824	-2.256757	-2.173800
H	2.191797	-3.400520	-0.882389
H	1.854397	0.308593	-1.247817
H	3.452266	-2.917654	1.062788
H	4.332552	-1.294588	2.705315
H	3.906071	1.123905	2.417288
H	0.115227	1.327432	0.521030
H	2.831091	4.265855	-1.017549
H	-1.725976	2.413082	-0.655036
H	0.955354	5.384029	-2.175278
H	-1.335475	4.456307	-2.009909

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	1.340256
O1	C14	1.424868
O2	C10	1.202303
O3	C18	1.361587
O3	C21	1.364259
C4	C5	1.495782
C4	C8	1.509815
C4	C6	1.514590
C4	C7	1.511217
C5	H27	1.084198
C5	C6	1.524427
C5	C9	1.473807
C6	H28	1.084107
C6	C10	1.477804
C7	H31	1.091123
C7	H29	1.089366
C7	H30	1.091446
C8	H32	1.091748
C8	H33	1.091566
C8	H34	1.086570
C9	H35	1.085961
C9	C11	1.336707
C11	C13	1.498837
C11	C12	1.500402
C12	H38	1.093049
C12	H37	1.089865
C12	H36	1.093065
C13	H40	1.087381
C13	H41	1.092688
C13	H39	1.092960
C14	C15	1.503854
C14	H43	1.091957
C14	H42	1.090719
C15	C17	1.386213
C15	C16	1.390715
C16	H44	1.082947
C16	C18	1.386829
C17	H45	1.082156
C17	C19	1.387363
C18	C20	1.389820
C19	H46	1.081877
C19	C20	1.383438
C20	H47	1.081955
C21	C22	1.390704
C21	C23	1.388135
C22	C24	1.386476
C22	H48	1.082786
C23	H49	1.082080
C23	C25	1.386049
C24	C26	1.387260
C24	H50	1.081661
C25	H51	1.082026
C25	C26	1.386657
C26	H52	1.081628

Total SCF energy

	Value	Units
Total Energy	-1117.84742270	Eh
Nuclear Repulsion	2341.83033744	Eh
Electronic Energy	-3459.67776014	Eh
One Electron Energy	-6172.30053913	Eh
Two Electron Energy	2712.62277899	Eh
Potential Energy	-2230.70559561	Eh
Kinetic Energy	1112.85817291	Eh
Virial Ratio	2.00448328
Dispersion correction	-0.027620581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.90280	25.41612	-0.48668
y	-3.31541	3.49101	0.17559
z	2.59425	-2.98242	-0.38817
μ [Debye]			1.64408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8474227	Eh
Final Single Point Energy	-1117.87504328
Nuclear Repulsion	2341.83033744	Eh
Dispersion correction	-0.027620581	Eh

Report data

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