Phenothrin_RR_CONF399_gas

Title:	Phenothrin_RR_CONF399_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461595
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF399_gas
O	-0.650109	-0.899904	-1.787962
O	-1.538744	0.271780	-0.101437
O	3.571959	1.962138	1.313814
C	-2.721276	-2.573194	0.577729
C	-3.787362	-1.684401	0.012090
C	-2.488015	-1.834199	-0.731089
C	-2.884779	-4.068437	0.460276
C	-2.000854	-2.145429	1.833160
C	-5.034490	-2.219292	-0.593971
C	-1.543008	-0.700748	-0.805958
C	-6.097599	-2.639229	0.092552
C	-7.327313	-3.141606	-0.600928
C	-6.159733	-2.638845	1.589405
C	0.394700	0.055521	-1.902764
C	1.439358	-0.105060	-0.831744
C	2.006966	1.019958	-0.253693
C	1.869027	-1.369944	-0.441132
C	3.014128	0.882917	0.694140
C	2.854639	-1.495857	0.523359
C	3.440605	-0.374384	1.090343
C	3.919244	3.061009	0.584623
C	4.477328	2.967158	-0.685134
C	3.745593	4.300110	1.185015
C	4.853107	4.124372	-1.349696
C	4.133666	5.447814	0.511738
C	4.684251	5.367848	-0.758844
H	-3.889200	-0.729595	0.522235
H	-2.502558	-2.464597	-1.614259
H	-3.378941	-4.362696	-0.464483
H	-3.485582	-4.454528	1.286389
H	-1.913009	-4.564126	0.497163
H	-0.976641	-2.523025	1.846059
H	-2.512267	-2.555568	2.706553
H	-1.956643	-1.065683	1.950351
H	-5.077926	-2.247541	-1.679140
H	-7.222839	-3.122885	-1.685005
H	-8.201197	-2.540454	-0.338170
H	-7.554867	-4.167901	-0.302287
H	-5.233910	-2.301187	2.051031
H	-6.379953	-3.639565	1.969312
H	-6.965743	-1.990542	1.942530
H	-0.002360	1.073048	-1.900537
H	0.831682	-0.130565	-2.885342
H	1.654626	2.006292	-0.531309
H	1.431532	-2.255738	-0.882613
H	3.183485	-2.479790	0.830749
H	4.216616	-0.466232	1.838558
H	4.623755	2.001068	-1.150562
H	3.310545	4.355844	2.174107
H	5.288870	4.048327	-2.337246
H	3.997083	6.411747	0.983916
H	4.982010	6.265814	-1.282887

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	1.420437
O1	C10	1.342112
O2	C10	1.200907
O3	C21	1.363761
O3	C18	1.363778
C4	C7	1.508735
C4	C5	1.498813
C4	C8	1.509337
C4	C6	1.521029
C5	H27	1.087324
C5	C6	1.504346
C5	C9	1.486185
C6	C10	1.477618
C6	H28	1.085174
C7	H30	1.092013
C7	H31	1.091515
C7	H29	1.089020
C8	H32	1.091676
C8	H34	1.086987
C8	H33	1.092050
C9	H35	1.086405
C9	C11	1.333365
C11	C12	1.498497
C11	C13	1.498142
C12	H36	1.089260
C12	H37	1.092748
C12	H38	1.092817
C13	H40	1.092825
C13	H41	1.092999
C13	H39	1.088237
C14	H42	1.092256
C14	H43	1.091348
C14	C15	1.504719
C15	C16	1.386358
C15	C17	1.391806
C16	C18	1.389800
C16	H44	1.083545
C17	H45	1.082099
C17	C19	1.384748
C18	C20	1.385520
C19	H46	1.082013
C19	C20	1.386553
C20	H47	1.081876
C21	C23	1.387803
C21	C22	1.390161
C22	C24	1.386361
C22	H48	1.082310
C23	H49	1.081978
C23	C25	1.386047
C24	H50	1.082094
C24	C26	1.387030
C25	H51	1.082023
C25	C26	1.387053
C26	H52	1.081492

Total SCF energy

	Value	Units
Total Energy	-1117.84668083	Eh
Nuclear Repulsion	2177.60142656	Eh
Electronic Energy	-3295.44810739	Eh
One Electron Energy	-5844.00752417	Eh
Two Electron Energy	2548.55941678	Eh
Potential Energy	-2230.70765260	Eh
Kinetic Energy	1112.86097177	Eh
Virial Ratio	2.00448008
Dispersion correction	-0.024354408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.45954	31.27862	-0.18092
y	-20.67306	20.06755	-0.60551
z	3.54331	-3.99307	-0.44976
μ [Debye]			1.97160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84668083	Eh
Final Single Point Energy	-1117.87103524
Nuclear Repulsion	2177.60142656	Eh
Dispersion correction	-0.024354408	Eh

Report data

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