Phenothrin_RS_CONF235_gas

Title:	Phenothrin_RS_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417130
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_CONF235_gas
O	-1.917411	2.200527	0.176511
O	-3.067793	0.885201	-1.220610
O	3.301014	1.150776	0.086482
C	-4.720905	0.002214	1.238159
C	-3.480459	-0.820141	1.318465
C	-3.381001	0.699436	1.149911
C	-5.471123	0.240755	2.528703
C	-5.636559	-0.102231	0.043037
C	-3.068943	-1.749235	0.236870
C	-2.812985	1.240741	-0.101130
C	-1.808129	-2.062190	-0.060987
C	-1.478825	-3.005498	-1.176386
C	-0.624072	-1.481136	0.647845
C	-1.163175	2.724542	-0.915577
C	-0.000859	1.831601	-1.249774
C	1.126576	1.850338	-0.436908
C	-0.048320	0.960499	-2.331893
C	2.205322	1.024662	-0.713591
C	1.034484	0.136361	-2.601439
C	2.166672	0.161424	-1.802617
C	4.048104	0.057189	0.412543
C	3.473188	-1.159988	0.759025
C	5.426021	0.217805	0.444274
C	4.291479	-2.215996	1.128803
C	6.231216	-0.843954	0.825988
C	5.670434	-2.066727	1.163538
H	-3.204729	-1.142731	2.319701
H	-3.076004	1.243449	2.036475
H	-6.169507	-0.575116	2.723614
H	-6.046833	1.166685	2.480344
H	-4.800892	0.312158	3.386368
H	-6.198315	0.824482	-0.085847
H	-6.360804	-0.902573	0.209107
H	-5.116644	-0.301164	-0.888472
H	-3.863671	-2.204776	-0.345069
H	-0.885083	-2.497620	-1.940478
H	-2.372542	-3.403761	-1.655081
H	-0.879948	-3.848226	-0.822010
H	-0.006632	-2.273510	1.080465
H	-0.895594	-0.794754	1.447005
H	0.008266	-0.934862	-0.056754
H	-0.810330	3.696532	-0.570781
H	-1.798163	2.883048	-1.788398
H	1.179077	2.516160	0.416387
H	-0.932125	0.919894	-2.953335
H	1.001534	-0.534272	-3.450111
H	3.009964	-0.477321	-2.030886
H	2.397563	-1.282918	0.747366
H	5.856852	1.173394	0.175358
H	3.842101	-3.162453	1.399729
H	7.305052	-0.713343	0.851579
H	6.301233	-2.894951	1.456051

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	1.341762
O1	C14	1.426927
O2	C10	1.201903
O3	C21	1.363962
O3	C18	1.362557
C4	C6	1.513026
C4	C7	1.511699
C4	C8	1.509188
C4	C5	1.490444
C5	H27	1.087458
C5	C9	1.484051
C5	C6	1.532128
C6	H28	1.083960
C6	C10	1.476739
C7	H31	1.090824
C7	H30	1.091388
C7	H29	1.091502
C8	H33	1.092089
C8	H34	1.085170
C8	H32	1.091319
C9	C11	1.332783
C9	H35	1.085248
C11	C12	1.497460
C11	C13	1.497350
C12	H38	1.092898
C12	H36	1.092843
C12	H37	1.089262
C13	H41	1.093035
C13	H39	1.093732
C13	H40	1.087888
C14	H43	1.090940
C14	C15	1.503333
C14	H42	1.090022
C15	C16	1.390040
C15	C17	1.389983
C16	H44	1.083599
C16	C18	1.386358
C17	C19	1.387200
C17	H45	1.081180
C18	C20	1.390198
C19	C20	1.385855
C19	H46	1.082164
C20	H47	1.082240
C21	C23	1.387609
C21	C22	1.389999
C22	H48	1.082690
C22	C24	1.386178
C23	H49	1.082165
C23	C25	1.386137
C24	C26	1.387445
C24	H50	1.082184
C25	H51	1.082053
C25	C26	1.386936
C26	H52	1.081400

Total SCF energy

	Value	Units
Total Energy	-1117.84403900	Eh
Nuclear Repulsion	2307.98620202	Eh
Electronic Energy	-3425.83024102	Eh
One Electron Energy	-6104.79130590	Eh
Two Electron Energy	2678.96106488	Eh
Potential Energy	-2230.70437419	Eh
Kinetic Energy	1112.86033519	Eh
Virial Ratio	2.00447828
Dispersion correction	-0.028558874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.34432	19.59436	0.25004
y	-12.47595	12.23257	-0.24338
z	4.22473	-3.90378	0.32095
μ [Debye]			1.20504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.844039	Eh
Final Single Point Energy	-1117.87259787
Nuclear Repulsion	2307.98620202	Eh
Dispersion correction	-0.028558874	Eh

Report data

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