Phenothrin_RR_CONF376_gas

Title:	Phenothrin_RR_CONF376_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461586
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_CONF376_gas
O	-0.316192	-0.497023	1.509764
O	-0.616421	-2.638621	0.927453
O	4.163616	1.739156	-0.685035
C	-2.634354	-1.349003	-1.095675
C	-3.383159	-1.954334	0.053983
C	-2.244763	-0.995031	0.328243
C	-3.267635	-0.239248	-1.900778
C	-1.762222	-2.252405	-1.933305
C	-4.763609	-1.566081	0.399392
C	-0.994093	-1.496007	0.935824
C	-5.792325	-2.385496	0.629150
C	-7.146537	-1.839885	0.972450
C	-5.722313	-3.881984	0.574583
C	0.970160	-0.795801	2.058360
C	2.037385	-0.736658	1.002025
C	2.584203	0.495017	0.657337
C	2.468591	-1.888420	0.354378
C	3.550008	0.573536	-0.337040
C	3.439688	-1.800412	-0.631487
C	3.978558	-0.575820	-0.987659
C	3.500986	2.928432	-0.600127
C	2.205633	3.090660	-1.077474
C	4.194037	4.005546	-0.067740
C	1.608327	4.339271	-1.007472
C	3.588392	5.251584	-0.014403
C	2.292473	5.423519	-0.476642
H	-3.123430	-2.990197	0.242118
H	-2.521280	0.006686	0.639084
H	-3.950082	-0.648543	-2.647615
H	-2.499980	0.330015	-2.427897
H	-3.833249	0.462913	-1.289808
H	-1.357120	-3.090855	-1.372960
H	-0.923716	-1.699608	-2.361432
H	-2.349047	-2.655529	-2.760919
H	-4.953656	-0.499004	0.472447
H	-7.897517	-2.165897	0.248235
H	-7.157586	-0.750854	0.997869
H	-7.480152	-2.200628	1.948832
H	-6.412248	-4.270413	-0.178606
H	-6.029226	-4.316637	1.528902
H	-4.732733	-4.266122	0.339801
H	0.962256	-1.766419	2.555857
H	1.135681	-0.027354	2.813372
H	2.257129	1.390306	1.172776
H	2.040303	-2.846024	0.615375
H	3.777110	-2.696102	-1.135797
H	4.735083	-0.501884	-1.757778
H	1.668639	2.251854	-1.501391
H	5.203557	3.861812	0.294270
H	0.599867	4.464117	-1.379232
H	4.133146	6.090291	0.398466
H	1.820327	6.395291	-0.428766

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	1.430010
O1	C10	1.336759
O2	C10	1.203442
O3	C21	1.364062
O3	C18	1.362456
C4	C6	1.518097
C4	C7	1.510229
C4	C5	1.499616
C4	C8	1.509428
C5	H27	1.084374
C5	C6	1.513746
C5	C9	1.475022
C6	H28	1.084675
C6	C10	1.477940
C7	H31	1.089144
C7	H29	1.091339
C7	H30	1.091425
C8	H34	1.091704
C8	H32	1.086781
C8	H33	1.091774
C9	H35	1.086328
C9	C11	1.335098
C11	C12	1.499812
C11	C13	1.499118
C12	H37	1.089384
C12	H36	1.093043
C12	H38	1.093049
C13	H41	1.087177
C13	H40	1.092631
C13	H39	1.092786
C14	H43	1.089932
C14	H42	1.090718
C14	C15	1.502768
C15	C16	1.390986
C15	C17	1.389943
C16	H44	1.083604
C16	C18	1.388427
C17	H45	1.080997
C17	C19	1.386616
C18	C20	1.388517
C19	H46	1.081870
C19	C20	1.384509
C20	H47	1.082072
C21	C22	1.390006
C21	C23	1.387058
C22	C24	1.385895
C22	H48	1.082434
C23	H49	1.082054
C23	C25	1.386456
C24	C26	1.387599
C24	H50	1.082028
C25	C26	1.386590
C25	H51	1.081964
C26	H52	1.081460

Total SCF energy

	Value	Units
Total Energy	-1117.84839712	Eh
Nuclear Repulsion	2195.67068722	Eh
Electronic Energy	-3313.51908434	Eh
One Electron Energy	-5880.00050077	Eh
Two Electron Energy	2566.48141644	Eh
Potential Energy	-2230.70285738	Eh
Kinetic Energy	1112.85446026	Eh
Virial Ratio	2.00448750
Dispersion correction	-0.023111658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.48881	33.93486	-0.55394
y	-10.96685	11.47200	0.50515
z	-4.43394	4.37755	-0.05639
μ [Debye]			1.91093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84839712	Eh
Final Single Point Energy	-1117.87150878
Nuclear Repulsion	2195.67068722	Eh
Dispersion correction	-0.023111658	Eh

Report data

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