Phenothrin_RR_CONF127_gas

Title:	Phenothrin_RR_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461511
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_CONF127_gas
O	0.243399	-2.269967	-1.147198
O	-0.509239	-0.161808	-1.166825
O	3.795248	1.837500	0.361029
C	-2.285726	-1.182044	1.193552
C	-3.093718	-1.154763	-0.068571
C	-1.757380	-1.868741	-0.052044
C	-2.700553	-2.091591	2.325782
C	-1.676402	0.110852	1.679185
C	-4.331989	-1.934836	-0.243242
C	-0.634310	-1.312336	-0.835298
C	-5.478778	-1.507651	-0.776532
C	-6.658555	-2.426324	-0.892074
C	-5.715091	-0.124171	-1.302257
C	1.434190	-1.876434	-1.833439
C	2.457347	-1.342843	-0.871439
C	2.637061	0.025857	-0.723602
C	3.209561	-2.223797	-0.100367
C	3.554476	0.506089	0.202667
C	4.133166	-1.736298	0.809233
C	4.305170	-0.370470	0.971785
C	2.766238	2.733089	0.379254
C	3.027256	3.994951	-0.137285
C	1.525002	2.443204	0.932740
C	2.043543	4.969678	-0.095316
C	0.548082	3.426136	0.959058
C	0.798264	4.690900	0.448380
H	-3.058876	-0.202260	-0.585473
H	-1.789368	-2.952354	-0.024357
H	-1.856483	-2.278220	2.991672
H	-3.066471	-3.058980	1.985117
H	-3.494454	-1.629046	2.914688
H	-1.445636	0.800673	0.871055
H	-0.755357	-0.078068	2.235459
H	-2.372670	0.607609	2.357479
H	-4.296160	-2.966397	0.094520
H	-6.973074	-2.533207	-1.933427
H	-7.519452	-2.031925	-0.346322
H	-6.444214	-3.421672	-0.504677
H	-6.558800	0.341464	-0.787968
H	-5.977315	-0.154780	-2.362214
H	-4.860691	0.538614	-1.193267
H	1.208812	-1.150428	-2.615965
H	1.793911	-2.788901	-2.308492
H	2.049067	0.712983	-1.318370
H	3.073905	-3.292224	-0.214069
H	4.721293	-2.422203	1.404504
H	5.018999	0.020974	1.684459
H	3.999457	4.204730	-0.563601
H	1.313638	1.461597	1.335773
H	2.252689	5.952015	-0.497890
H	-0.418390	3.195258	1.387682
H	0.030262	5.451912	0.473704

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	1.429608
O1	C10	1.335931
O2	C10	1.203855
O3	C18	1.362243
O3	C21	1.364285
C4	C5	1.498849
C4	C8	1.509535
C4	C6	1.517304
C4	C7	1.510398
C5	H27	1.084280
C5	C6	1.515202
C5	C9	1.473886
C6	C10	1.477958
C6	H28	1.084439
C7	H29	1.091189
C7	H31	1.091346
C7	H30	1.088940
C8	H32	1.087281
C8	H33	1.092454
C8	H34	1.091622
C9	C11	1.334920
C9	H35	1.086041
C11	C12	1.499728
C11	C13	1.498749
C12	H38	1.089374
C12	H37	1.092950
C12	H36	1.093052
C13	H41	1.086813
C13	H39	1.092316
C13	H40	1.092340
C14	H43	1.089803
C14	H42	1.090975
C14	C15	1.502336
C15	C16	1.388342
C15	C17	1.391567
C16	C18	1.389333
C16	H44	1.082418
C17	H45	1.082990
C17	C19	1.384945
C18	C20	1.386881
C19	C20	1.386180
C19	H46	1.081992
C20	H47	1.081982
C21	C23	1.389621
C21	C22	1.388250
C22	H48	1.082094
C22	C24	1.385477
C23	H49	1.081972
C23	C25	1.386081
C24	H50	1.082032
C24	C26	1.387099
C25	H51	1.082170
C25	C26	1.386727
C26	H52	1.081484

Total SCF energy

	Value	Units
Total Energy	-1117.84812712	Eh
Nuclear Repulsion	2257.95724989	Eh
Electronic Energy	-3375.80537700	Eh
One Electron Energy	-6004.72006741	Eh
Two Electron Energy	2628.91469041	Eh
Potential Energy	-2230.71323238	Eh
Kinetic Energy	1112.86510526	Eh
Virial Ratio	2.00447765
Dispersion correction	-0.025053065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.04497	32.50188	-0.54309
y	-7.46935	6.86390	-0.60545
z	4.38798	-4.21789	0.17010
μ [Debye]			2.11207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84812712	Eh
Final Single Point Energy	-1117.87318018
Nuclear Repulsion	2257.95724989	Eh
Dispersion correction	-0.025053065	Eh

Report data

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