Phenothrin_RS_CONF56_gas

Title:	Phenothrin_RS_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417078
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_CONF56_gas
O	-1.752497	1.138359	-0.480930
O	-3.767933	1.711016	0.278631
O	3.333611	0.884759	0.012363
C	-2.731272	-1.644221	-1.052706
C	-2.562673	-1.668993	0.430661
C	-3.382873	-0.557891	-0.227186
C	-3.707518	-2.635856	-1.646907
C	-1.552454	-1.387492	-1.960611
C	-1.260040	-1.414196	1.096411
C	-3.005099	0.868653	-0.117240
C	-1.116349	-0.906679	2.321943
C	0.238444	-0.755172	2.944685
C	-2.267103	-0.462229	3.172907
C	-1.300613	2.477734	-0.309621
C	0.141451	2.531856	-0.718610
C	1.055863	1.643594	-0.162145
C	0.578750	3.485551	-1.628016
C	2.390989	1.707406	-0.532081
C	1.920195	3.554980	-1.975005
C	2.831250	2.661810	-1.439173
C	3.089147	-0.447371	0.154127
C	2.309938	-1.171580	-0.740686
C	3.702427	-1.085989	1.224255
C	2.138911	-2.533816	-0.545567
C	3.529923	-2.449576	1.400299
C	2.741054	-3.180189	0.523558
H	-3.189448	-2.388799	0.951897
H	-4.454853	-0.660373	-0.102512
H	-4.106592	-2.270584	-2.594867
H	-4.552860	-2.824289	-0.983935
H	-3.218389	-3.592942	-1.837166
H	-0.775104	-0.775579	-1.514217
H	-1.873585	-0.894110	-2.879218
H	-1.104907	-2.343355	-2.242589
H	-0.364793	-1.713508	0.559787
H	0.298732	-1.302799	3.888750
H	0.448898	0.291214	3.182608
H	1.033659	-1.122641	2.296885
H	-2.119504	0.563138	3.520155
H	-2.344766	-1.082834	4.069616
H	-3.223545	-0.499937	2.655651
H	-1.419337	2.778101	0.735428
H	-1.899497	3.165652	-0.911466
H	0.721743	0.900801	0.553243
H	-0.129057	4.176251	-2.068857
H	2.256466	4.300805	-2.682775
H	3.877379	2.698156	-1.712539
H	1.840190	-0.683857	-1.584882
H	4.309701	-0.510158	1.910232
H	1.528780	-3.092167	-1.243752
H	4.008835	-2.940488	2.237145
H	2.600292	-4.242374	0.668912

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	1.423893
O1	C10	1.331925
O2	C10	1.203414
O3	C18	1.364443
O3	C21	1.361775
C4	C8	1.509905
C4	C7	1.513100
C4	C5	1.493123
C4	C6	1.512012
C5	C9	1.484923
C5	H27	1.087499
C5	C6	1.529718
C6	H28	1.084061
C6	C10	1.479807
C7	H30	1.090707
C7	H29	1.091472
C7	H31	1.091540
C8	H33	1.091050
C8	H34	1.092467
C8	H32	1.085347
C9	C11	1.334222
C9	H35	1.085827
C11	C13	1.498636
C11	C12	1.498741
C12	H38	1.089516
C12	H36	1.093064
C12	H37	1.093536
C13	H39	1.092586
C13	H41	1.088006
C13	H40	1.093284
C14	H43	1.092754
C14	H42	1.093820
C14	C15	1.499917
C15	C17	1.388447
C15	C16	1.390975
C16	C18	1.386898
C16	H44	1.084047
C17	H45	1.082773
C17	C19	1.387334
C18	C20	1.388356
C19	H46	1.081791
C19	C20	1.383795
C20	H47	1.081867
C21	C23	1.388927
C21	C22	1.390085
C22	C24	1.386726
C22	H48	1.082222
C23	H49	1.082094
C23	C25	1.385683
C24	H50	1.082348
C24	C26	1.386868
C25	H51	1.081972
C25	C26	1.387366
C26	H52	1.081286

Total SCF energy

	Value	Units
Total Energy	-1117.84188240	Eh
Nuclear Repulsion	2395.60502849	Eh
Electronic Energy	-3513.44691090	Eh
One Electron Energy	-6279.55762938	Eh
Two Electron Energy	2766.11071848	Eh
Potential Energy	-2230.69887241	Eh
Kinetic Energy	1112.85699000	Eh
Virial Ratio	2.00447936
Dispersion correction	-0.031622447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.04636	11.54373	0.49737
y	-13.49673	12.85673	-0.64000
z	4.25840	-4.45299	-0.19459
μ [Debye]			2.11878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8418824	Eh
Final Single Point Energy	-1117.87350485
Nuclear Repulsion	2395.60502849	Eh
Dispersion correction	-0.031622447	Eh

Report data

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