Phenothrin_RR_CONF233_gas

Title:	Phenothrin_RR_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410810
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_CONF233_gas
O	0.412189	-2.769864	0.253417
O	-0.322124	-0.870360	1.176325
O	3.330242	2.228310	-0.211318
C	-3.139850	-2.182552	0.976980
C	-2.917285	-1.377520	-0.263882
C	-1.872125	-2.396482	0.175742
C	-4.120544	-3.332108	0.961360
C	-3.112313	-1.468069	2.307038
C	-3.665125	-1.591618	-1.514439
C	-0.546964	-1.904689	0.603308
C	-3.865178	-0.703224	-2.491333
C	-4.665498	-1.070880	-3.705656
C	-3.338619	0.699943	-2.495750
C	1.760514	-2.371510	0.499056
C	2.185093	-1.246825	-0.403345
C	2.577192	-0.032840	0.138598
C	2.161030	-1.409866	-1.784884
C	2.921025	1.022596	-0.695717
C	2.522180	-0.358024	-2.610013
C	2.894051	0.865102	-2.072917
C	2.682002	2.827082	0.828621
C	1.341905	2.607951	1.126318
C	3.427138	3.731415	1.575122
C	0.761475	3.296370	2.181285
C	2.828882	4.418643	2.618103
C	1.494544	4.202998	2.931099
H	-2.615610	-0.355109	-0.066229
H	-1.840606	-3.315450	-0.398371
H	-5.142752	-2.967385	1.076595
H	-3.913778	-4.012359	1.789027
H	-4.080196	-3.920211	0.045419
H	-2.449684	-0.607366	2.315060
H	-2.794723	-2.142184	3.104766
H	-4.118312	-1.121400	2.551126
H	-4.092293	-2.580076	-1.651622
H	-5.522299	-0.403730	-3.829592
H	-5.042867	-2.091709	-3.656365
H	-4.065884	-0.978332	-4.614786
H	-2.712872	0.937322	-1.638833
H	-4.159578	1.420895	-2.519414
H	-2.742506	0.879778	-3.393424
H	2.347506	-3.269310	0.304166
H	1.897897	-2.099297	1.547760
H	2.583120	0.096921	1.213529
H	1.852534	-2.353955	-2.215988
H	2.503254	-0.483085	-3.684529
H	3.163238	1.696061	-2.711409
H	0.749896	1.900822	0.560841
H	4.468567	3.892780	1.329210
H	-0.279565	3.114788	2.413470
H	3.415087	5.123277	3.193229
H	1.031970	4.735835	3.750685

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	1.427237
O1	C10	1.338255
O2	C10	1.203635
O3	C18	1.362295
O3	C21	1.363897
C4	C5	1.495777
C4	C8	1.510066
C4	C7	1.511120
C4	C6	1.514885
C5	H27	1.084158
C5	C9	1.472751
C5	C6	1.524438
C6	C10	1.476728
C6	H28	1.084021
C7	H29	1.091426
C7	H30	1.091112
C7	H31	1.089239
C8	H33	1.091634
C8	H34	1.091692
C8	H32	1.086256
C9	H35	1.085514
C9	C11	1.335510
C11	C13	1.498720
C11	C12	1.500088
C12	H38	1.092986
C12	H36	1.092958
C12	H37	1.089463
C13	H41	1.092479
C13	H40	1.092843
C13	H39	1.087297
C14	H43	1.092133
C14	H42	1.090223
C14	C15	1.503167
C15	C16	1.386075
C15	C17	1.391334
C16	C18	1.388614
C16	H44	1.082751
C17	H45	1.082739
C17	C19	1.384788
C18	C20	1.386439
C19	H46	1.081935
C19	C20	1.386650
C20	H47	1.081955
C21	C23	1.389356
C21	C22	1.390145
C22	H48	1.081790
C22	C24	1.387002
C23	C25	1.384919
C23	H49	1.082167
C24	H50	1.081964
C24	C26	1.386213
C25	C26	1.387417
C25	H51	1.082088
C26	H52	1.081486

Total SCF energy

	Value	Units
Total Energy	-1117.84739670	Eh
Nuclear Repulsion	2256.60413416	Eh
Electronic Energy	-3374.45153086	Eh
One Electron Energy	-6002.09751232	Eh
Two Electron Energy	2627.64598146	Eh
Potential Energy	-2230.70899865	Eh
Kinetic Energy	1112.86160195	Eh
Virial Ratio	2.00448016
Dispersion correction	-0.023925452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.74364	29.19756	-0.54608
y	-8.03635	7.42556	-0.61078
z	-4.90776	4.61884	-0.28892
μ [Debye]			2.20820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8473967	Eh
Final Single Point Energy	-1117.87132215
Nuclear Repulsion	2256.60413416	Eh
Dispersion correction	-0.023925452	Eh

Report data

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