Phenothrin_RS_CONF757_water

Title:	Phenothrin_RS_CONF757_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445870
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_CONF757_water
O	-1.765504	0.538327	-1.367495
O	-2.768095	2.496642	-1.006797
O	3.049469	1.079984	0.796934
C	-3.994726	-0.847435	0.098722
C	-3.081564	-0.392886	1.189666
C	-3.573721	0.611832	0.154324
C	-5.438064	-1.084025	0.479937
C	-3.525757	-1.785635	-0.987243
C	-1.645577	-0.759198	1.300147
C	-2.676172	1.307001	-0.785406
C	-1.180616	-1.980953	1.572104
C	0.289790	-2.226365	1.719583
C	-2.051115	-3.184515	1.757529
C	-0.817373	1.148833	-2.253001
C	0.278627	1.848073	-1.500263
C	1.147209	1.099206	-0.709008
C	0.434826	3.225270	-1.589215
C	2.178471	1.734664	-0.032100
C	1.464450	3.850914	-0.899171
C	2.341527	3.112052	-0.123579
C	3.443767	-0.211846	0.557756
C	3.687080	-0.702903	-0.719099
C	3.659266	-1.007639	1.674978
C	4.127100	-2.011298	-0.867004
C	4.110752	-2.308950	1.512014
C	4.339398	-2.819785	0.241352
H	-3.568440	-0.244154	2.151161
H	-4.338588	1.290855	0.512387
H	-6.095618	-0.968069	-0.383747
H	-5.776258	-0.391546	1.251728
H	-5.568455	-2.098409	0.862843
H	-3.850160	-2.798971	-0.744391
H	-2.447652	-1.814985	-1.112854
H	-3.975233	-1.526905	-1.947593
H	-0.927518	0.052416	1.222516
H	0.644105	-2.952387	0.983200
H	0.524671	-2.643436	2.702213
H	0.868488	-1.312048	1.595806
H	-1.805105	-3.958609	1.026577
H	-3.113790	-2.964784	1.673529
H	-1.878979	-3.627415	2.742002
H	-1.315268	1.827555	-2.946464
H	-0.414594	0.317486	-2.829675
H	1.014657	0.025895	-0.635097
H	-0.242809	3.807955	-2.199916
H	1.587262	4.923747	-0.965980
H	3.147997	3.595803	0.412590
H	3.538428	-0.082346	-1.593382
H	3.471738	-0.609177	2.664029
H	4.310776	-2.395629	-1.861753
H	4.277439	-2.926202	2.385018
H	4.684015	-3.837429	0.115807

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	1.326274
O1	C14	1.433803
O2	C10	1.213552
O3	C21	1.371678
O3	C18	1.369139
C4	C7	1.511464
C4	C8	1.509792
C4	C6	1.519802
C4	C5	1.493532
C5	C9	1.486085
C5	C6	1.524339
C5	H27	1.087953
C6	H28	1.083653
C6	C10	1.473753
C7	H31	1.092059
C7	H29	1.091684
C7	H30	1.090671
C8	H32	1.091359
C8	H33	1.085795
C8	H34	1.091440
C9	H35	1.086440
C9	C11	1.335228
C11	C13	1.496901
C11	C12	1.498022
C12	H38	1.089122
C12	H37	1.093014
C12	H36	1.093118
C13	H41	1.093151
C13	H40	1.088401
C13	H39	1.092718
C14	H42	1.090621
C14	H43	1.089000
C14	C15	1.502254
C15	C17	1.388878
C15	C16	1.393313
C16	H44	1.083988
C16	C18	1.387628
C17	H45	1.082436
C17	C19	1.388422
C18	C20	1.390019
C19	H46	1.081904
C19	C20	1.384458
C20	H47	1.082537
C21	C22	1.389495
C21	C23	1.388492
C22	C24	1.388305
C22	H48	1.082386
C23	H49	1.082664
C23	C25	1.387014
C24	H50	1.082115
C24	C26	1.388227
C25	H51	1.082091
C25	C26	1.388457
C26	H52	1.081722

Solvation input


CPCM Dielectric	-0.03132652Eh
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	-1117.84941647	Eh
Nuclear Repulsion	2336.76821653	Eh
Electronic Energy	-3454.61763301	Eh
One Electron Energy	-6163.09442875	Eh
Two Electron Energy	2708.47679575	Eh
Potential Energy	-2230.65544421	Eh
Kinetic Energy	1112.80602773	Eh
Virial Ratio	2.00453214
Dispersion correction	-0.029225406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.28242	16.47997	0.19755
y	-20.18969	18.24058	-1.94911
z	4.64404	-4.86466	-0.22062
μ [Debye]			5.01110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84941647	Eh
Final Single Point Energy	-1117.87864188
CPCM Dielectric	-0.03132652	Eh
Nuclear Repulsion	2336.76821653	Eh
Dispersion correction	-0.029225406	Eh

Report data

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