Phenothrin_RS_CONF85_water

Title:	Phenothrin_RS_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445861
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_RS_CONF85_water
O	-1.678829	0.988879	-0.596792
O	-3.833595	1.522635	-0.742720
O	3.236603	0.730843	0.301722
C	-2.538370	-1.945214	-0.813498
C	-2.513184	-1.642528	0.644260
C	-3.286854	-0.724533	-0.300409
C	-3.433963	-3.068601	-1.282184
C	-1.281310	-1.821820	-1.637688
C	-1.268407	-1.250733	1.356460
C	-2.968266	0.687930	-0.569616
C	-1.192580	-0.354380	2.343122
C	0.101567	-0.063849	3.037715
C	-2.360418	0.453163	2.818336
C	-1.312982	2.348646	-0.799542
C	0.183484	2.473037	-0.756729
C	1.004759	1.474744	-0.248713
C	0.747576	3.661116	-1.215752
C	2.382271	1.666792	-0.222080
C	2.118862	3.845934	-1.162925
C	2.949459	2.847039	-0.675165
C	2.966280	-0.607761	0.156175
C	2.545217	-1.146227	-1.053512
C	3.188684	-1.422134	1.257209
C	2.329462	-2.513706	-1.145741
C	2.977374	-2.789499	1.147802
C	2.540267	-3.339800	-0.049232
H	-3.191677	-2.243446	1.245683
H	-4.361734	-0.855935	-0.255923
H	-3.748518	-2.912110	-2.315672
H	-4.331629	-3.155575	-0.669294
H	-2.906630	-4.023408	-1.236837
H	-1.518870	-1.556095	-2.669242
H	-0.773465	-2.788200	-1.658833
H	-0.568981	-1.093894	-1.259651
H	-0.361117	-1.777174	1.067089
H	0.920700	-0.670649	2.653314
H	0.019170	-0.247491	4.112033
H	0.378476	0.987928	2.924483
H	-2.477360	0.361921	3.900304
H	-3.303414	0.166065	2.358528
H	-2.196991	1.515283	2.617975
H	-1.759896	2.976455	-0.023700
H	-1.686370	2.702527	-1.763528
H	0.582324	0.552681	0.128787
H	0.111608	4.441427	-1.615565
H	2.551776	4.770894	-1.519933
H	4.022817	2.982773	-0.645006
H	2.386366	-0.513263	-1.917416
H	3.523998	-0.988123	2.190574
H	1.997947	-2.933764	-2.086268
H	3.149690	-3.423576	2.007404
H	2.370662	-4.405000	-0.129955

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	1.422645
O1	C10	1.324370
O2	C10	1.214698
O3	C18	1.371223
O3	C21	1.373361
C4	C5	1.489064
C4	C8	1.508216
C4	C7	1.511209
C4	C6	1.521036
C5	C9	1.486675
C5	H27	1.087734
C5	C6	1.527639
C6	H28	1.083795
C6	C10	1.472760
C7	H31	1.091693
C7	H29	1.091573
C7	H30	1.090414
C8	H34	1.086370
C8	H33	1.091899
C8	H32	1.091397
C9	H35	1.088141
C9	C11	1.335178
C11	C13	1.497264
C11	C12	1.497225
C12	H37	1.093011
C12	H38	1.093497
C12	H36	1.089472
C13	H41	1.093139
C13	H39	1.092088
C13	H40	1.087699
C14	H42	1.093530
C14	H43	1.092666
C14	C15	1.502237
C15	C17	1.392994
C15	C16	1.388943
C16	C18	1.391090
C16	H44	1.082200
C17	C19	1.384693
C17	H45	1.083139
C18	C20	1.385630
C19	H46	1.081860
C19	C20	1.387657
C20	H47	1.082327
C21	C23	1.387423
C21	C22	1.389454
C22	H48	1.082685
C22	C24	1.387464
C23	H49	1.082576
C23	C25	1.387915
C24	H50	1.082101
C24	C26	1.388957
C25	H51	1.081971
C25	C26	1.388086
C26	H52	1.081634

Solvation input


CPCM Dielectric	-0.02944321Eh
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	-1117.85109293	Eh
Nuclear Repulsion	2408.89853099	Eh
Electronic Energy	-3526.74962392	Eh
One Electron Energy	-6306.85474443	Eh
Two Electron Energy	2780.10512051	Eh
Potential Energy	-2230.64955678	Eh
Kinetic Energy	1112.79846385	Eh
Virial Ratio	2.00454047
Dispersion correction	-0.032238726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.43872	11.00309	0.56437
y	-11.38931	10.48976	-0.89955
z	5.16945	-5.09699	0.07246
μ [Debye]			2.70551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85109293	Eh
Final Single Point Energy	-1117.88333166
CPCM Dielectric	-0.02944321	Eh
Nuclear Repulsion	2408.89853099	Eh
Dispersion correction	-0.032238726	Eh

Report data

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