Phenothrin_RS_CONF49_gas

Title:	Phenothrin_RS_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406123
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_CONF49_gas
O	-1.840642	1.752207	-1.258275
O	-1.262106	-0.390573	-1.546443
O	3.548506	1.276276	-0.602737
C	-3.799920	-0.880974	0.250435
C	-2.625212	-0.924602	1.178710
C	-2.776266	0.238377	0.209874
C	-5.141808	-0.511709	0.836446
C	-3.893993	-1.886870	-0.868328
C	-1.561979	-1.951176	1.066340
C	-1.877962	0.452154	-0.945223
C	-1.451714	-3.010506	1.871259
C	-0.346012	-4.005465	1.683468
C	-2.391898	-3.320833	2.996599
C	-0.971998	2.175014	-2.313027
C	0.346237	2.633882	-1.757670
C	1.339901	1.708710	-1.456487
C	0.567272	3.984071	-1.511028
C	2.532281	2.137884	-0.889117
C	1.770437	4.405841	-0.967702
C	2.753336	3.485687	-0.643102
C	3.302423	0.101513	0.044916
C	4.192911	-0.936371	-0.196813
C	2.257619	-0.065896	0.945909
C	4.036434	-2.142490	0.465796
C	2.106560	-1.283374	1.592305
C	2.990635	-2.325796	1.358518
H	-2.849084	-0.625993	2.198737
H	-3.102792	1.166787	0.663586
H	-5.791728	-0.068128	0.079978
H	-5.048781	0.204181	1.654391
H	-5.645614	-1.397710	1.227822
H	-4.501099	-1.495855	-1.686905
H	-4.379096	-2.792289	-0.499089
H	-2.928215	-2.174003	-1.273218
H	-0.835914	-1.840286	0.271201
H	-0.747081	-5.001772	1.479564
H	0.262633	-4.097316	2.587907
H	0.313471	-3.732751	0.860934
H	-2.832332	-4.312049	2.863607
H	-3.212074	-2.611249	3.085846
H	-1.862450	-3.346107	3.952639
H	-1.489073	3.003715	-2.796857
H	-0.840033	1.379294	-3.046681
H	1.178916	0.657182	-1.659922
H	-0.202910	4.708091	-1.746019
H	1.941380	5.457873	-0.782037
H	3.691570	3.802176	-0.206803
H	5.003396	-0.789118	-0.898475
H	1.563343	0.738849	1.148306
H	4.734847	-2.946519	0.274482
H	1.281654	-1.413290	2.280593
H	2.865416	-3.271478	1.868091

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	1.337734
O1	C14	1.430318
O2	C10	1.204547
O3	C21	1.363847
O3	C18	1.362753
C4	C7	1.510109
C4	C6	1.517386
C4	C5	1.497844
C4	C8	1.507417
C5	C9	1.482210
C5	C6	1.521177
C5	H27	1.086159
C6	H28	1.083706
C6	C10	1.478817
C7	H29	1.091515
C7	H30	1.090957
C7	H31	1.091785
C8	H34	1.085868
C8	H32	1.091576
C8	H33	1.091534
C9	H35	1.082457
C9	C11	1.335003
C11	C13	1.498879
C11	C12	1.499262
C12	H36	1.093188
C12	H37	1.094027
C12	H38	1.088969
C13	H41	1.093145
C13	H40	1.088193
C13	H39	1.092785
C14	H43	1.090336
C14	H42	1.090047
C14	C15	1.502240
C15	C17	1.390215
C15	C16	1.390691
C16	C18	1.388477
C16	H44	1.083057
C17	H45	1.082869
C17	C19	1.385893
C18	C20	1.387790
C19	C20	1.384969
C19	H46	1.081880
C20	H47	1.082037
C21	C22	1.388742
C21	C23	1.389759
C22	H48	1.082081
C22	C24	1.385012
C23	C25	1.386686
C23	H49	1.081942
C24	C26	1.387173
C24	H50	1.082056
C25	C26	1.386683
C25	H51	1.082168
C26	H52	1.081508

Total SCF energy

	Value	Units
Total Energy	-1117.84480968	Eh
Nuclear Repulsion	2314.44176559	Eh
Electronic Energy	-3432.28657527	Eh
One Electron Energy	-6117.75183620	Eh
Two Electron Energy	2685.46526092	Eh
Potential Energy	-2230.69844565	Eh
Kinetic Energy	1112.85363596	Eh
Virial Ratio	2.00448502
Dispersion correction	-0.027273223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.96353	21.22389	-0.73964
y	-19.34351	19.56619	0.22268
z	11.60788	-11.19408	0.41380
μ [Debye]			2.22735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84480968	Eh
Final Single Point Energy	-1117.87208291
Nuclear Repulsion	2314.44176559	Eh
Dispersion correction	-0.027273223	Eh

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