Phenothrin_RS_CONF328_water

Title:	Phenothrin_RS_CONF328_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462415
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_RS_CONF328_water
O	-1.084744	0.897284	-1.403458
O	-1.673420	1.278548	0.715749
O	3.947507	0.503693	-0.202814
C	-1.875156	-1.838978	0.869115
C	-3.246283	-1.337299	0.588627
C	-2.080729	-0.865086	-0.283418
C	-1.554418	-3.253068	0.447914
C	-1.132893	-1.419320	2.113066
C	-3.982139	-0.425703	1.496296
C	-1.613203	0.525880	-0.229719
C	-4.956007	0.388485	1.082297
C	-5.716344	1.258486	2.032682
C	-5.338357	0.482489	-0.368441
C	-0.494997	2.199101	-1.467602
C	0.763281	2.284040	-0.649169
C	1.759476	1.328082	-0.826090
C	0.941176	3.306373	0.273605
C	2.917234	1.394704	-0.064484
C	2.118391	3.380671	1.005817
C	3.106805	2.422918	0.851133
C	3.698556	-0.783416	-0.615852
C	4.513666	-1.299142	-1.611662
C	2.715569	-1.566205	-0.022305
C	4.344567	-2.616053	-2.018020
C	2.549790	-2.876264	-0.447401
C	3.358232	-3.405755	-1.445255
H	-3.884006	-2.029783	0.043280
H	-2.027936	-1.308777	-1.270322
H	-2.081582	-3.536769	-0.463686
H	-1.841327	-3.957432	1.231213
H	-0.484724	-3.375489	0.268006
H	-0.055840	-1.421211	1.931977
H	-1.330802	-2.135452	2.912984
H	-1.405571	-0.435553	2.484923
H	-3.730271	-0.453439	2.551954
H	-6.786877	1.041475	1.992744
H	-5.607666	2.313191	1.766822
H	-5.383449	1.133085	3.062861
H	-4.480139	0.726811	-0.998717
H	-6.096173	1.247249	-0.536264
H	-5.741688	-0.461748	-0.742039
H	-1.209989	2.966288	-1.164709
H	-0.277664	2.347830	-2.525141
H	1.626572	0.539347	-1.556755
H	0.162338	4.043832	0.420392
H	2.259303	4.178054	1.723441
H	4.017934	2.468121	1.433956
H	5.277015	-0.676841	-2.060586
H	2.084727	-1.166775	0.762500
H	4.982117	-3.019016	-2.793655
H	1.784911	-3.488461	0.012133
H	3.223386	-4.429158	-1.768586

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	1.430609
O1	C10	1.339729
O2	C10	1.209977
O3	C18	1.369123
O3	C21	1.374491
C4	C5	1.486723
C4	C8	1.508138
C4	C6	1.522845
C4	C7	1.509945
C5	C9	1.482010
C5	C6	1.530348
C5	H27	1.087947
C6	H28	1.083341
C6	C10	1.468418
C7	H29	1.090597
C7	H30	1.091789
C7	H31	1.091604
C8	H34	1.086475
C8	H33	1.091733
C8	H32	1.092172
C9	C11	1.335184
C9	H35	1.085643
C11	C12	1.496077
C11	C13	1.503220
C12	H37	1.093113
C12	H36	1.093037
C12	H38	1.089868
C13	H39	1.092465
C13	H40	1.089636
C13	H41	1.092628
C14	C15	1.503433
C14	H43	1.089836
C14	H42	1.091574
C15	C17	1.388641
C15	C16	1.391963
C16	C18	1.387403
C16	H44	1.083346
C17	H45	1.082581
C17	C19	1.388341
C18	C20	1.389790
C19	H46	1.081970
C19	C20	1.384984
C20	H47	1.082535
C21	C22	1.386368
C21	C23	1.389719
C22	H48	1.082355
C22	C24	1.388516
C23	C25	1.387243
C23	H49	1.083247
C24	H50	1.081877
C24	C26	1.387280
C25	H51	1.082126
C25	C26	1.389119
C26	H52	1.081702

Solvation input


CPCM Dielectric	-0.03303338Eh
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	-1117.85157121	Eh
Nuclear Repulsion	2312.66423513	Eh
Electronic Energy	-3430.51580634	Eh
One Electron Energy	-6115.46839886	Eh
Two Electron Energy	2684.95259251	Eh
Potential Energy	-2230.65687750	Eh
Kinetic Energy	1112.80530629	Eh
Virial Ratio	2.00453472
Dispersion correction	-0.026898907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.41552	24.84335	-0.57216
y	-8.39181	7.50250	-0.88931
z	6.21582	-7.14657	-0.93075
μ [Debye]			3.58072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85157121	Eh
Final Single Point Energy	-1117.87847012
CPCM Dielectric	-0.03303338	Eh
Nuclear Repulsion	2312.66423513	Eh
Dispersion correction	-0.026898907	Eh

Report data

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