Phenothrin_RS_CONF370_gas

Title:	Phenothrin_RS_CONF370_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417090
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_CONF370_gas
O	-2.230459	1.709074	-1.021672
O	-1.606495	-0.431098	-1.215105
O	3.437130	0.852741	-1.132600
C	-4.477430	-0.939951	-0.039142
C	-3.533104	-1.031043	1.109625
C	-3.466422	0.173774	0.180573
C	-5.913056	-0.573151	0.253341
C	-4.330444	-1.886162	-1.205133
C	-2.478105	-2.073122	1.174524
C	-2.334664	0.399825	-0.742568
C	-1.252600	-1.905017	1.667281
C	-0.260157	-3.025953	1.684628
C	-0.750525	-0.593419	2.185857
C	-1.224233	2.103076	-1.950680
C	0.105562	2.333722	-1.289949
C	1.148572	1.431150	-1.453951
C	0.310344	3.480533	-0.528419
C	2.389316	1.700506	-0.894419
C	1.546238	3.731807	0.043088
C	2.596627	2.844439	-0.141452
C	3.616231	-0.232399	-0.331106
C	4.545516	-1.170582	-0.767904
C	2.942673	-0.422254	0.867893
C	4.794780	-2.296172	-0.003335
C	3.203936	-1.558306	1.622303
C	4.124314	-2.500724	1.195521
H	-3.966335	-0.775637	2.074777
H	-3.882934	1.091746	0.579306
H	-6.500086	-1.466945	0.473086
H	-6.373198	-0.075658	-0.602232
H	-5.997849	0.094988	1.111273
H	-3.298684	-2.153102	-1.415457
H	-4.752734	-1.446155	-2.110350
H	-4.882284	-2.806336	-1.002134
H	-2.752184	-3.055205	0.801147
H	0.604372	-2.784893	1.061340
H	-0.690037	-3.956629	1.316161
H	0.119778	-3.205972	2.693818
H	-0.291182	-0.710734	3.170425
H	-1.530473	0.160560	2.270385
H	0.020851	-0.198250	1.520047
H	-1.592638	3.035685	-2.379390
H	-1.134454	1.373962	-2.757399
H	1.001919	0.525747	-2.029554
H	-0.497940	4.189440	-0.396964
H	1.700286	4.630236	0.625769
H	3.572825	3.039952	0.282671
H	5.063234	-1.009348	-1.704322
H	2.221940	0.303126	1.220372
H	5.517507	-3.022672	-0.350907
H	2.672906	-1.700555	2.554663
H	4.319410	-3.383374	1.789013

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	1.342718
O1	C14	1.425056
O2	C10	1.201647
O3	C21	1.360882
O3	C18	1.368704
C4	C7	1.510335
C4	C8	1.508793
C4	C5	1.489871
C4	C6	1.520130
C5	H27	1.088320
C5	C9	1.484306
C5	C6	1.522882
C6	H28	1.084040
C6	C10	1.477892
C7	H30	1.091437
C7	H31	1.090709
C7	H29	1.091678
C8	H32	1.086288
C8	H34	1.091996
C8	H33	1.091491
C9	H35	1.085825
C9	C11	1.331515
C11	C13	1.497094
C11	C12	1.497245
C12	H38	1.093262
C12	H36	1.092707
C12	H37	1.089368
C13	H39	1.092764
C13	H40	1.088094
C13	H41	1.092924
C14	H42	1.090538
C14	H43	1.091083
C14	C15	1.502703
C15	C16	1.389029
C15	C17	1.391776
C16	C18	1.387470
C16	H44	1.082858
C17	C19	1.384627
C17	H45	1.083122
C18	C20	1.385106
C19	C20	1.387369
C19	H46	1.081861
C20	H47	1.082159
C21	C22	1.390881
C21	C23	1.388281
C22	C24	1.383348
C22	H48	1.082085
C23	C25	1.388527
C23	H49	1.081607
C24	C26	1.388748
C24	H50	1.082101
C25	C26	1.384699
C25	H51	1.082369
C26	H52	1.081372

Total SCF energy

	Value	Units
Total Energy	-1117.84211422	Eh
Nuclear Repulsion	2323.89590804	Eh
Electronic Energy	-3441.73802226	Eh
One Electron Energy	-6136.78932812	Eh
Two Electron Energy	2695.05130586	Eh
Potential Energy	-2230.70974717	Eh
Kinetic Energy	1112.86763295	Eh
Virial Ratio	2.00446997
Dispersion correction	-0.028113995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.16180	18.59769	-0.56411
y	-12.21074	12.68229	0.47155
z	9.13441	-8.77714	0.35727
μ [Debye]			2.07779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84211422	Eh
Final Single Point Energy	-1117.87022821
Nuclear Repulsion	2323.89590804	Eh
Dispersion correction	-0.028113995	Eh

Report data

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