Phenothrin_RS_CONF130_gas

Title:	Phenothrin_RS_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410343
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_CONF130_gas
O	-1.722465	1.950459	-0.856064
O	-1.124130	1.173748	1.152777
O	2.905896	0.449621	-2.128586
C	-1.904927	-1.569600	-0.216908
C	-3.088859	-1.186909	0.616777
C	-2.473938	-0.164149	-0.328856
C	-2.155946	-2.463030	-1.408334
C	-0.565597	-1.813534	0.431296
C	-3.035413	-1.076281	2.087118
C	-1.709970	1.018796	0.115509
C	-3.875802	-1.665274	2.942410
C	-3.704992	-1.483345	4.421777
C	-5.030024	-2.544102	2.562199
C	-0.954490	3.119577	-0.652974
C	0.511595	2.938426	-0.953116
C	1.034228	1.741771	-1.414861
C	1.362170	4.027947	-0.778431
C	2.394643	1.634857	-1.674069
C	2.711142	3.918893	-1.064944
C	3.242151	2.714919	-1.508100
C	2.932950	-0.613195	-1.275518
C	3.010423	-1.874360	-1.855546
C	2.916929	-0.478100	0.107727
C	3.080708	-2.997546	-1.048414
C	2.985236	-1.614100	0.901360
C	3.067257	-2.875849	0.334261
H	-4.033410	-1.555789	0.231615
H	-3.046622	0.021476	-1.230136
H	-3.135387	-2.286830	-1.855855
H	-2.111218	-3.513245	-1.113320
H	-1.402057	-2.303257	-2.181720
H	0.243123	-1.680802	-0.289307
H	-0.517215	-2.843218	0.789302
H	-0.360617	-1.162094	1.275006
H	-2.241303	-0.470611	2.503570
H	-2.860799	-0.838104	4.660378
H	-3.546713	-2.442950	4.921035
H	-4.600044	-1.044059	4.870196
H	-4.908189	-3.541002	2.993563
H	-5.156874	-2.670199	1.489341
H	-5.966436	-2.147193	2.962186
H	-1.076970	3.495159	0.366331
H	-1.378802	3.859755	-1.333639
H	0.403036	0.878930	-1.584425
H	0.965251	4.969830	-0.417919
H	3.361320	4.773163	-0.930109
H	4.297763	2.612418	-1.721441
H	3.020531	-1.963845	-2.934006
H	2.847620	0.497195	0.570664
H	3.141544	-3.975989	-1.506620
H	2.969290	-1.503305	1.977621
H	3.118139	-3.755126	0.961686

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	1.346145
O1	C14	1.413460
O2	C10	1.201309
O3	C18	1.368484
O3	C21	1.363097
C4	C8	1.507805
C4	C5	1.497724
C4	C7	1.510206
C4	C6	1.520394
C5	C9	1.475465
C5	C6	1.522625
C5	H27	1.084711
C6	C10	1.476640
C6	H28	1.083849
C7	H30	1.091781
C7	H29	1.091158
C7	H31	1.091788
C8	H34	1.085466
C8	H33	1.091219
C8	H32	1.091290
C9	H35	1.082072
C9	C11	1.335923
C11	C12	1.500267
C11	C13	1.499709
C12	H37	1.093230
C12	H36	1.089003
C12	H38	1.093238
C13	H40	1.087665
C13	H41	1.092883
C13	H39	1.093036
C14	H42	1.093182
C14	H43	1.091425
C14	C15	1.507417
C15	C17	1.393215
C15	C16	1.385040
C16	C18	1.389010
C16	H44	1.082428
C17	C19	1.383368
C17	H45	1.083816
C18	C20	1.382877
C19	H46	1.081984
C19	C20	1.388492
C20	H47	1.081821
C21	C23	1.389919
C21	C22	1.390314
C22	H48	1.082213
C22	C24	1.384900
C23	H49	1.081811
C23	C25	1.387449
C24	C26	1.388085
C24	H50	1.082130
C25	C26	1.385763
C25	H51	1.082066
C26	H52	1.081378

Total SCF energy

	Value	Units
Total Energy	-1117.84441134	Eh
Nuclear Repulsion	2317.11226605	Eh
Electronic Energy	-3434.95667740	Eh
One Electron Energy	-6123.06338051	Eh
Two Electron Energy	2688.10670312	Eh
Potential Energy	-2230.68891107	Eh
Kinetic Energy	1112.84449972	Eh
Virial Ratio	2.00449291
Dispersion correction	-0.027268064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.76489	19.33483	-0.43006
y	-17.30058	17.24163	-0.05895
z	13.42542	-13.53049	-0.10508
μ [Debye]			1.13521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84441134	Eh
Final Single Point Energy	-1117.87167941
Nuclear Repulsion	2317.11226605	Eh
Dispersion correction	-0.027268064	Eh

Report data

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