Phenothrin_RR_CONF28_water

Title:	Phenothrin_RR_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417220
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_CONF28_water
O	0.649777	-2.189086	-1.409183
O	0.118013	-2.603856	0.720235
O	3.052449	2.121321	0.066424
C	-2.818232	-2.544822	-0.411517
C	-2.509455	-1.222356	0.218529
C	-1.550298	-1.806049	-0.805499
C	-3.876571	-2.636591	-1.484130
C	-2.757872	-3.779558	0.454132
C	-3.231635	0.018905	-0.120598
C	-0.209698	-2.244626	-0.388052
C	-3.691108	0.934344	0.739162
C	-4.380385	2.169175	0.241633
C	-3.562658	0.855449	2.229168
C	2.012890	-2.528150	-1.146665
C	2.703988	-1.511914	-0.281104
C	2.514929	-0.153371	-0.509421
C	3.567296	-1.928159	0.725822
C	3.177615	0.772017	0.284139
C	4.242566	-0.991743	1.494913
C	4.044650	0.364817	1.287372
C	1.808919	2.669902	-0.120959
C	0.685404	2.223613	0.564729
C	1.725438	3.747632	-0.991676
C	-0.527660	2.867417	0.364681
C	0.507014	4.385313	-1.175078
C	-0.626049	3.945870	-0.503839
H	-2.157453	-1.299724	1.241711
H	-1.583992	-1.352973	-1.790041
H	-3.868632	-1.786569	-2.164895
H	-4.870170	-2.696874	-1.035650
H	-3.729414	-3.537331	-2.082590
H	-2.077360	-3.681963	1.296501
H	-2.456724	-4.653162	-0.127166
H	-3.750366	-3.983370	0.860563
H	-3.389331	0.202199	-1.179383
H	-3.843919	3.068142	0.558704
H	-5.389252	2.252091	0.653577
H	-4.456113	2.189362	-0.845209
H	-3.000328	1.712104	2.609091
H	-3.074129	-0.048317	2.585487
H	-4.548138	0.904812	2.698595
H	2.476362	-2.566986	-2.132420
H	2.086064	-3.525518	-0.708429
H	1.857890	0.185151	-1.301975
H	3.709872	-2.985636	0.909862
H	4.913045	-1.318614	2.278553
H	4.555860	1.099803	1.895687
H	0.745751	1.390824	1.253732
H	2.609469	4.086537	-1.516641
H	-1.400394	2.524121	0.904320
H	0.446031	5.225933	-1.853663
H	-1.576293	4.441694	-0.651137

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	1.335848
O1	C14	1.428971
O2	C10	1.210265
O3	C18	1.372475
O3	C21	1.372013
C4	C8	1.509160
C4	C5	1.497070
C4	C6	1.519429
C4	C7	1.509636
C5	H27	1.084801
C5	C6	1.519642
C5	C9	1.475561
C6	H28	1.084314
C6	C10	1.470993
C7	H31	1.091395
C7	H29	1.089055
C7	H30	1.091791
C8	H33	1.091687
C8	H34	1.091682
C8	H32	1.087293
C9	H35	1.086043
C9	C11	1.337285
C11	C13	1.497612
C11	C12	1.499148
C12	H37	1.092879
C12	H38	1.089664
C12	H36	1.093833
C13	H40	1.087390
C13	H39	1.092893
C13	H41	1.092689
C14	C15	1.503179
C14	H43	1.091855
C14	H42	1.089967
C15	C17	1.390130
C15	C16	1.390507
C16	H44	1.083715
C16	C18	1.387528
C17	H45	1.082800
C17	C19	1.387215
C18	C20	1.387097
C19	H46	1.081886
C19	C20	1.386542
C20	H47	1.082399
C21	C23	1.388027
C21	C22	1.389830
C22	H48	1.082545
C22	C24	1.387814
C23	C25	1.387383
C23	H49	1.082569
C24	C26	1.388189
C24	H50	1.082001
C25	C26	1.388346
C25	H51	1.082053
C26	H52	1.081897

Solvation input


CPCM Dielectric	-0.03139041Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85722153	Eh
Nuclear Repulsion	2314.90826071	Eh
Electronic Energy	-3432.76548224	Eh
One Electron Energy	-6119.70031751	Eh
Two Electron Energy	2686.93483527	Eh
Potential Energy	-2230.66411385	Eh
Kinetic Energy	1112.80689232	Eh
Virial Ratio	2.00453837
Dispersion correction	-0.026632772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.47570	28.58463	-0.89107
y	-3.68552	3.63758	-0.04795
z	2.17349	-2.92890	-0.75542
μ [Debye]			2.97180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85722153	Eh
Final Single Point Energy	-1117.8838543
CPCM Dielectric	-0.03139041	Eh
Nuclear Repulsion	2314.90826071	Eh
Dispersion correction	-0.026632772	Eh

Report data

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