Phenothrin_RR_CONF15_gas

Title:	Phenothrin_RR_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417660
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_CONF15_gas
O	0.424260	-2.390872	-1.229178
O	0.270051	-2.351628	1.000558
O	2.635005	2.103230	-0.434298
C	-2.804987	-2.377339	0.513950
C	-2.369197	-0.952114	0.621574
C	-1.656617	-1.874970	-0.343723
C	-4.073550	-2.683068	-0.247704
C	-2.566082	-3.317229	1.669803
C	-3.234689	0.161820	0.162130
C	-0.247898	-2.231498	-0.077209
C	-2.979911	1.071341	-0.780219
C	-3.979539	2.142950	-1.098369
C	-1.724342	1.141270	-1.591904
C	1.809061	-2.687077	-1.128327
C	2.627723	-1.548278	-0.582276
C	2.253232	-0.230557	-0.799330
C	3.788838	-1.817640	0.132337
C	3.006893	0.800142	-0.257039
C	4.562041	-0.780638	0.627025
C	4.167584	0.536865	0.451142
C	1.437835	2.533275	0.054473
C	0.692504	1.833853	0.997922
C	0.989141	3.760434	-0.421275
C	-0.504190	2.371101	1.449871
C	-0.203157	4.285691	0.048780
C	-0.961106	3.593203	0.982967
H	-1.791879	-0.738077	1.519369
H	-1.895171	-1.750438	-1.393346
H	-4.942443	-2.610368	0.409592
H	-4.046510	-3.698532	-0.646576
H	-4.232698	-1.997988	-1.079891
H	-3.434271	-3.304963	2.331776
H	-1.692294	-3.055015	2.259627
H	-2.437921	-4.343265	1.319446
H	-4.180529	0.241135	0.693086
H	-3.550291	3.132014	-0.919659
H	-4.887170	2.053381	-0.502710
H	-4.265000	2.113611	-2.152951
H	-1.935837	0.950376	-2.647851
H	-0.961679	0.441556	-1.264893
H	-1.294026	2.142976	-1.532940
H	2.113651	-2.919522	-2.150156
H	1.968630	-3.582038	-0.521374
H	1.360856	0.005861	-1.366033
H	4.082315	-2.843680	0.316861
H	5.464183	-0.998831	1.182798
H	4.744576	1.354394	0.862085
H	1.026073	0.877934	1.380300
H	1.582242	4.295491	-1.151371
H	-1.085311	1.818769	2.176170
H	-0.542393	5.243285	-0.324335
H	-1.896409	3.999988	1.342560

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	1.343216
O1	C14	1.419712
O2	C10	1.201784
O3	C21	1.362737
O3	C18	1.366660
C4	C5	1.494243
C4	C8	1.508796
C4	C6	1.518793
C4	C7	1.510907
C5	C9	1.483582
C5	H27	1.088643
C5	C6	1.513682
C6	H28	1.083570
C6	C10	1.477373
C7	H30	1.091328
C7	H29	1.091924
C7	H31	1.089586
C8	H32	1.091838
C8	H34	1.091753
C8	H33	1.086349
C9	C11	1.334227
C9	H35	1.087575
C11	C13	1.496722
C11	C12	1.499607
C12	H36	1.092904
C12	H38	1.092928
C12	H37	1.089324
C13	H41	1.091817
C13	H40	1.085445
C13	H39	1.093707
C14	H42	1.091302
C14	H43	1.093073
C14	C15	1.505072
C15	C16	1.386991
C15	C17	1.389754
C16	H44	1.083227
C16	C18	1.387236
C17	H45	1.083022
C17	C19	1.384894
C18	C20	1.384933
C19	H46	1.081828
C19	C20	1.386487
C20	H47	1.081734
C21	C22	1.390973
C21	C23	1.390533
C22	H48	1.082249
C22	C24	1.387433
C23	H49	1.082171
C23	C25	1.385071
C24	C26	1.385751
C24	H50	1.081796
C25	C26	1.388068
C25	H51	1.082258
C26	H52	1.081468

Total SCF energy

	Value	Units
Total Energy	-1117.84548000	Eh
Nuclear Repulsion	2391.57594731	Eh
Electronic Energy	-3509.42142731	Eh
One Electron Energy	-6271.91447429	Eh
Two Electron Energy	2762.49304698	Eh
Potential Energy	-2230.70877571	Eh
Kinetic Energy	1112.86329570	Eh
Virial Ratio	2.00447691
Dispersion correction	-0.031308373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.21276	24.83194	-0.38082
y	-2.97279	2.77726	-0.19553
z	-1.20700	0.80184	-0.40516
μ [Debye]			1.49818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84548	Eh
Final Single Point Energy	-1117.87678837
Nuclear Repulsion	2391.57594731	Eh
Dispersion correction	-0.031308373	Eh

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