Phenothrin_RS_CONF43_gas

Title:	Phenothrin_RS_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417086
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_CONF43_gas
O	-1.826487	1.854991	-1.027980
O	-1.390284	-0.299740	-1.461528
O	3.544984	1.158135	-0.796458
C	-3.711338	-0.807970	0.573878
C	-2.439943	-0.884237	1.357443
C	-2.692815	0.312497	0.457040
C	-4.972246	-0.451646	1.325479
C	-3.946735	-1.762910	-0.568994
C	-1.375333	-1.885304	1.085506
C	-1.903772	0.542497	-0.771382
C	-1.438707	-3.161947	1.466091
C	-0.311502	-4.109482	1.187568
C	-2.611182	-3.758565	2.183016
C	-1.042984	2.285057	-2.143514
C	0.337651	2.678571	-1.700580
C	1.303303	1.705116	-1.466476
C	0.651637	4.017637	-1.498050
C	2.560022	2.077126	-1.009945
C	1.917334	4.381228	-1.065968
C	2.874286	3.413405	-0.808497
C	3.297573	0.048839	-0.043658
C	2.359898	0.020363	0.982324
C	4.074920	-1.069971	-0.313526
C	2.205537	-1.137853	1.729751
C	3.915094	-2.216204	0.447504
C	2.978337	-2.259369	1.469911
H	-2.542835	-0.626584	2.409603
H	-2.959952	1.229582	0.968710
H	-4.776463	0.226170	2.157535
H	-5.440689	-1.349408	1.734669
H	-5.699185	0.029753	0.668927
H	-4.616944	-1.319856	-1.307974
H	-4.427567	-2.667668	-0.191399
H	-3.032723	-2.060202	-1.073531
H	-0.482601	-1.549282	0.571800
H	0.087383	-4.532777	2.113847
H	0.507172	-3.624251	0.658400
H	-0.652302	-4.953722	0.582658
H	-3.415925	-3.045199	2.352066
H	-2.309381	-4.158668	3.154907
H	-3.022634	-4.599401	1.618748
H	-1.569009	3.147839	-2.552633
H	-1.007278	1.511241	-2.910986
H	1.073317	0.660778	-1.639460
H	-0.095499	4.779738	-1.681677
H	2.159150	5.425027	-0.915994
H	3.862345	3.683855	-0.460201
H	1.753823	0.888876	1.204346
H	4.801233	-1.032128	-1.114706
H	1.467358	-1.160214	2.520657
H	4.525194	-3.083710	0.233159
H	2.851274	-3.157357	2.059003

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	1.339573
O1	C14	1.429423
O2	C10	1.203883
O3	C21	1.363253
O3	C18	1.363918
C4	C6	1.518712
C4	C7	1.510550
C4	C5	1.495405
C4	C8	1.507806
C5	C9	1.486432
C5	C6	1.518829
C5	H27	1.088123
C6	H28	1.083611
C6	C10	1.478009
C7	H29	1.090909
C7	H31	1.091442
C7	H30	1.092178
C8	H34	1.085522
C8	H32	1.091590
C8	H33	1.091954
C9	H35	1.083409
C9	C11	1.333671
C11	C13	1.498210
C11	C12	1.498662
C12	H36	1.093746
C12	H37	1.088896
C12	H38	1.093070
C13	H40	1.093498
C13	H39	1.088614
C13	H41	1.093022
C14	H43	1.090449
C14	H42	1.090171
C14	C15	1.502397
C15	C17	1.390217
C15	C16	1.391008
C16	C18	1.387860
C16	H44	1.083263
C17	H45	1.082926
C17	C19	1.385959
C18	C20	1.387438
C19	C20	1.385182
C19	H46	1.081889
C20	H47	1.081995
C21	C23	1.388824
C21	C22	1.390210
C22	C24	1.387061
C22	H48	1.082098
C23	H49	1.082059
C23	C25	1.385121
C24	C26	1.386555
C24	H50	1.082100
C25	H51	1.082004
C25	C26	1.387333
C26	H52	1.081461

Total SCF energy

	Value	Units
Total Energy	-1117.84386574	Eh
Nuclear Repulsion	2323.40055070	Eh
Electronic Energy	-3441.24441645	Eh
One Electron Energy	-6135.71243673	Eh
Two Electron Energy	2694.46802029	Eh
Potential Energy	-2230.69525451	Eh
Kinetic Energy	1112.85138876	Eh
Virial Ratio	2.00448620
Dispersion correction	-0.027995548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.98976	21.38030	-0.60946
y	-19.81117	20.04720	0.23604
z	10.89547	-10.42545	0.47002
μ [Debye]			2.04623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84386574	Eh
Final Single Point Energy	-1117.87186129
Nuclear Repulsion	2323.4005507	Eh
Dispersion correction	-0.027995548	Eh

Report data

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