Phenothrin_RR_CONF114_gas

Title:	Phenothrin_RR_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461499
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_CONF114_gas
O	0.417146	-2.521090	-0.044278
O	-0.488770	-1.259005	1.572872
O	2.890192	2.278961	-0.072286
C	-3.170382	-2.320887	0.319527
C	-2.900668	-0.921342	-0.114990
C	-1.818336	-1.970099	-0.279594
C	-4.041541	-3.199217	-0.547115
C	-3.308785	-2.613878	1.793211
C	-3.547747	-0.322093	-1.309660
C	-0.591028	-1.862667	0.535011
C	-2.965002	0.539308	-2.144660
C	-3.695760	1.097375	-3.327910
C	-1.551630	1.010464	-1.982977
C	1.709400	-2.464512	0.564983
C	2.547830	-1.380198	-0.051175
C	2.307508	-0.045676	0.273524
C	3.547428	-1.701832	-0.956726
C	3.065201	0.953475	-0.319657
C	4.308038	-0.693991	-1.535559
C	4.072418	0.631025	-1.225545
C	1.933532	2.669802	0.827164
C	0.693172	3.074508	0.360735
C	2.222972	2.687458	2.183079
C	-0.267328	3.504096	1.264306
C	1.255202	3.117051	3.078148
C	0.009024	3.523321	2.623077
H	-2.702864	-0.231469	0.702317
H	-1.655657	-2.337531	-1.286327
H	-5.096239	-3.063779	-0.298114
H	-3.798706	-4.251413	-0.390162
H	-3.922187	-2.987184	-1.609650
H	-4.348376	-2.475630	2.096853
H	-2.693034	-1.966094	2.411902
H	-3.037272	-3.648328	2.012837
H	-4.581913	-0.598847	-1.494789
H	-3.760034	2.186991	-3.274197
H	-4.708867	0.705125	-3.407683
H	-3.170503	0.862975	-4.257329
H	-0.922734	0.646686	-2.799804
H	-1.096621	0.693690	-1.046978
H	-1.507326	2.102028	-2.022693
H	2.159308	-3.439987	0.380096
H	1.618768	-2.329206	1.643379
H	1.534786	0.197472	0.990974
H	3.735094	-2.737022	-1.212670
H	5.091741	-0.944453	-2.238227
H	4.659045	1.421896	-1.674209
H	0.488366	3.055744	-0.701746
H	3.197129	2.368014	2.530459
H	-1.237051	3.819709	0.902696
H	1.476135	3.130565	4.137117
H	-0.743665	3.854213	3.325677

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	1.336230
O1	C14	1.429797
O2	C10	1.204998
O3	C18	1.359681
O3	C21	1.370024
C4	C6	1.519877
C4	C8	1.508888
C4	C5	1.490059
C4	C7	1.510447
C5	C9	1.484940
C5	C6	1.516057
C5	H27	1.087677
C6	C10	1.476959
C6	H28	1.083966
C7	H31	1.090039
C7	H29	1.092123
C7	H30	1.091201
C8	H34	1.091807
C8	H32	1.091815
C8	H33	1.086992
C9	C11	1.333727
C9	H35	1.086446
C11	C12	1.498508
C11	C13	1.498583
C12	H38	1.093004
C12	H36	1.092831
C12	H37	1.089316
C13	H41	1.093184
C13	H40	1.087875
C13	H39	1.093184
C14	H43	1.090624
C14	H42	1.090024
C14	C15	1.502782
C15	C16	1.394322
C15	C17	1.386603
C16	H44	1.082107
C16	C18	1.387179
C17	H45	1.082748
C17	C19	1.388999
C18	C20	1.392513
C19	C20	1.381048
C19	H46	1.081972
C20	H47	1.082085
C21	C22	1.385581
C21	C23	1.386576
C22	C24	1.386920
C22	H48	1.082203
C23	H49	1.082451
C23	C25	1.386462
C24	C26	1.386722
C24	H50	1.082006
C25	H51	1.081855
C25	C26	1.387481
C26	H52	1.081516

Total SCF energy

	Value	Units
Total Energy	-1117.84653134	Eh
Nuclear Repulsion	2315.54112935	Eh
Electronic Energy	-3433.38766069	Eh
One Electron Energy	-6120.01275639	Eh
Two Electron Energy	2686.62509570	Eh
Potential Energy	-2230.70348130	Eh
Kinetic Energy	1112.85694996	Eh
Virial Ratio	2.00448358
Dispersion correction	-0.026455574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.66343	24.34593	-0.31750
y	-6.29865	6.03533	-0.26331
z	-7.33683	7.02915	-0.30769
μ [Debye]			1.30800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84653134	Eh
Final Single Point Energy	-1117.87298692
Nuclear Repulsion	2315.54112935	Eh
Dispersion correction	-0.026455574	Eh

Report data

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