Phenothrin_RR_CONF383_gas

Title:	Phenothrin_RR_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461589
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_CONF383_gas
O	-0.641512	-0.910155	-1.824505
O	-1.558539	0.313078	-0.190455
O	3.545303	1.944453	1.319157
C	-2.698535	-2.517555	0.591938
C	-3.778546	-1.671214	-0.011620
C	-2.474736	-1.828167	-0.745375
C	-2.840540	-4.018522	0.535363
C	-1.987473	-2.030082	1.830689
C	-5.012289	-2.260738	-0.593544
C	-1.545112	-0.685242	-0.857912
C	-6.083349	-2.632368	0.108096
C	-7.294323	-3.209096	-0.559429
C	-6.171584	-2.504999	1.597788
C	0.413689	0.033557	-1.942216
C	1.438318	-0.123021	-0.851316
C	2.002588	1.002262	-0.270812
C	1.851141	-1.388049	-0.442930
C	2.990696	0.865063	0.697149
C	2.817369	-1.513783	0.540874
C	3.400554	-0.392228	1.110531
C	3.903149	3.039225	0.588705
C	4.488393	2.936272	-0.667987
C	3.711140	4.282675	1.173912
C	4.871641	4.089066	-1.335781
C	4.108120	5.426048	0.498348
C	4.684516	5.337086	-0.760056
H	-3.900667	-0.698248	0.457752
H	-2.474234	-2.493074	-1.602928
H	-3.437344	-4.377762	1.376340
H	-1.862267	-4.499052	0.593274
H	-3.329833	-4.358053	-0.376298
H	-1.956648	-0.946146	1.905153
H	-0.958641	-2.393958	1.861113
H	-2.496542	-2.411633	2.718188
H	-5.035461	-2.382860	-1.672585
H	-7.514160	-4.208230	-0.175751
H	-7.170484	-3.283967	-1.638772
H	-8.180123	-2.599736	-0.365339
H	-6.988274	-1.836849	1.881025
H	-5.256628	-2.121426	2.044995
H	-6.390483	-3.471571	2.057171
H	0.027803	1.055032	-1.963708
H	0.863650	-0.174665	-2.914371
H	1.662490	1.988807	-0.562479
H	1.415441	-2.273949	-0.885938
H	3.133302	-2.497701	0.861547
H	4.162042	-0.484233	1.873495
H	4.648976	1.966481	-1.120932
H	3.255102	4.345456	2.153078
H	5.328891	4.006132	-2.312982
H	3.956240	6.393605	0.958250
H	4.988230	6.231633	-1.286473

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	1.420527
O1	C10	1.342155
O2	C10	1.200967
O3	C21	1.363869
O3	C18	1.363659
C4	C7	1.508731
C4	C8	1.509219
C4	C6	1.521101
C4	C5	1.498999
C5	H27	1.087146
C5	C6	1.504311
C5	C9	1.486034
C6	C10	1.477546
C6	H28	1.085126
C7	H30	1.091458
C7	H29	1.092003
C7	H31	1.088951
C8	H34	1.091965
C8	H32	1.086928
C8	H33	1.091708
C9	H35	1.086177
C9	C11	1.333258
C11	C13	1.497728
C11	C12	1.498220
C12	H37	1.089001
C12	H38	1.092535
C12	H36	1.092614
C13	H41	1.092342
C13	H39	1.092534
C13	H40	1.088240
C14	H42	1.092145
C14	H43	1.091287
C14	C15	1.504807
C15	C16	1.386235
C15	C17	1.391940
C16	C18	1.390011
C16	H44	1.083516
C17	H45	1.082086
C17	C19	1.384657
C18	C20	1.385514
C19	H46	1.082007
C19	C20	1.386542
C20	H47	1.081870
C21	C23	1.387625
C21	C22	1.390102
C22	C24	1.386276
C22	H48	1.082331
C23	H49	1.081979
C23	C25	1.386103
C24	H50	1.082071
C24	C26	1.387094
C25	H51	1.082009
C25	C26	1.386985
C26	H52	1.081467

Total SCF energy

	Value	Units
Total Energy	-1117.84659877	Eh
Nuclear Repulsion	2180.52685733	Eh
Electronic Energy	-3298.37345610	Eh
One Electron Energy	-5849.85737745	Eh
Two Electron Energy	2551.48392135	Eh
Potential Energy	-2230.71447379	Eh
Kinetic Energy	1112.86787502	Eh
Virial Ratio	2.00447378
Dispersion correction	-0.024408844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.22919	31.08146	-0.14773
y	-20.36317	19.75415	-0.60902
z	3.92212	-4.33652	-0.41440
μ [Debye]			1.90966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84659877	Eh
Final Single Point Energy	-1117.87100762
Nuclear Repulsion	2180.52685733	Eh
Dispersion correction	-0.024408844	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License