Phenothrin_RR_CONF837_gas

Title:	Phenothrin_RR_CONF837_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410695
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_RR_CONF837_gas
O	-0.029947	-2.574902	0.123042
O	-0.747284	-1.392245	-1.640026
O	3.065148	1.741138	-1.221367
C	-2.681524	-0.271506	0.572176
C	-3.419968	-1.158165	-0.377143
C	-2.155755	-1.667374	0.269888
C	-3.230621	-0.082017	1.966168
C	-1.968068	0.947141	0.039232
C	-4.742993	-1.732755	-0.022930
C	-0.931621	-1.842788	-0.538478
C	-5.115628	-3.006663	-0.152321
C	-6.491931	-3.453722	0.239036
C	-4.228424	-4.086132	-0.693512
C	1.269542	-2.718420	-0.456867
C	2.159806	-1.576989	-0.053092
C	2.214081	-0.416012	-0.818340
C	2.902111	-1.655986	1.119156
C	3.007390	0.644209	-0.411112
C	3.698008	-0.591998	1.515930
C	3.757607	0.563814	0.755729
C	2.857825	2.982141	-0.698894
C	3.479671	4.043074	-1.344819
C	2.033493	3.213790	0.396009
C	3.274716	5.336124	-0.892793
C	1.846199	4.513623	0.842294
C	2.463038	5.579595	0.205896
H	-3.297668	-0.889546	-1.424241
H	-2.271009	-2.381208	1.077983
H	-2.428700	0.167643	2.662940
H	-3.731999	-0.974449	2.340110
H	-3.952769	0.736940	1.987387
H	-1.089433	1.184527	0.643196
H	-2.635835	1.810023	0.080676
H	-1.642656	0.832496	-0.991582
H	-5.476283	-1.024744	0.354321
H	-7.092132	-2.635910	0.635971
H	-6.447835	-4.237872	0.999158
H	-7.024955	-3.878492	-0.614858
H	-3.267861	-3.715226	-1.041192
H	-4.712450	-4.589136	-1.534086
H	-4.043391	-4.855450	0.060847
H	1.202566	-2.806407	-1.541862
H	1.653051	-3.658456	-0.060942
H	1.637816	-0.330669	-1.730022
H	2.862668	-2.554364	1.722508
H	4.283177	-0.663660	2.423023
H	4.383779	1.392103	1.062029
H	4.114895	3.847040	-2.198475
H	1.535198	2.393023	0.895301
H	3.760725	6.158527	-1.401008
H	1.203820	4.690217	1.694934
H	2.309963	6.589963	0.559526

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	1.430232
O1	C10	1.336643
O2	C10	1.204316
O3	C21	1.362369
O3	C18	1.364955
C4	C7	1.510175
C4	C5	1.494212
C4	C8	1.509354
C4	C6	1.521926
C5	H27	1.087901
C5	C9	1.485266
C5	C6	1.508701
C6	H28	1.084371
C6	C10	1.477406
C7	H29	1.091283
C7	H31	1.092080
C7	H30	1.089792
C8	H33	1.091877
C8	H34	1.087021
C8	H32	1.092302
C9	C11	1.333582
C9	H35	1.086882
C11	C13	1.498423
C11	C12	1.499077
C12	H36	1.089319
C12	H37	1.092987
C12	H38	1.092556
C13	H39	1.086800
C13	H40	1.092638
C13	H41	1.093227
C14	C15	1.502820
C14	H43	1.089726
C14	H42	1.090615
C15	C17	1.389756
C15	C16	1.391552
C16	C18	1.385367
C16	H44	1.081910
C17	C19	1.386705
C17	H45	1.082900
C18	C20	1.389535
C19	C20	1.384687
C19	H46	1.081839
C20	H47	1.082577
C21	C22	1.389061
C21	C23	1.389963
C22	H48	1.081974
C22	C24	1.385032
C23	C25	1.387017
C23	H49	1.082243
C24	C26	1.387522
C24	H50	1.082051
C25	C26	1.386286
C25	H51	1.082050
C26	H52	1.081355

Total SCF energy

	Value	Units
Total Energy	-1117.84663496	Eh
Nuclear Repulsion	2233.47683413	Eh
Electronic Energy	-3351.32346909	Eh
One Electron Energy	-5955.70239200	Eh
Two Electron Energy	2604.37892292	Eh
Potential Energy	-2230.70401805	Eh
Kinetic Energy	1112.85738309	Eh
Virial Ratio	2.00448328
Dispersion correction	-0.024849323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.69790	28.54125	-0.15664
y	-8.68582	8.43649	-0.24932
z	7.57216	-6.62358	0.94859
μ [Debye]			2.52461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84663496	Eh
Final Single Point Energy	-1117.87148428
Nuclear Repulsion	2233.47683413	Eh
Dispersion correction	-0.024849323	Eh

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