Phenothrin_RS_CONF301_water

Title:	Phenothrin_RS_CONF301_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416780
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_CONF301_water
O	-1.649601	1.898097	0.215238
O	-0.661264	0.010543	0.899576
O	3.569026	0.843133	-1.382745
C	-2.864157	-1.466667	-0.715961
C	-3.475200	-1.212660	0.616711
C	-2.817381	-0.059741	-0.146432
C	-3.803021	-1.627174	-1.888775
C	-1.619600	-2.310095	-0.844318
C	-2.902738	-1.762072	1.871953
C	-1.596189	0.571122	0.374072
C	-2.951232	-1.159471	3.062332
C	-2.380880	-1.803023	4.288287
C	-3.540497	0.201158	3.271618
C	-0.523649	2.691346	0.626365
C	0.538661	2.684897	-0.434664
C	1.594210	1.783628	-0.364719
C	0.441210	3.548646	-1.521848
C	2.511600	1.714443	-1.403188
C	1.386792	3.497702	-2.535012
C	2.416948	2.569978	-2.491243
C	3.417654	-0.421778	-0.870868
C	2.262157	-1.173363	-1.053409
C	4.510861	-0.956002	-0.202915
C	2.211871	-2.466317	-0.551627
C	4.448623	-2.253637	0.284029
C	3.298827	-3.013095	0.117164
H	-4.558405	-1.120822	0.619310
H	-3.508974	0.640585	-0.599393
H	-3.316161	-1.339249	-2.822397
H	-4.699559	-1.016525	-1.776834
H	-4.119550	-2.667329	-1.985993
H	-0.976926	-2.291542	0.030958
H	-1.025288	-1.992200	-1.703171
H	-1.906961	-3.349382	-1.015316
H	-2.436777	-2.741380	1.808309
H	-1.949576	-2.781353	4.077591
H	-3.147153	-1.928437	5.057319
H	-1.601164	-1.177420	4.730244
H	-4.257414	0.189932	4.095969
H	-4.049271	0.590810	2.391827
H	-2.762067	0.916039	3.552588
H	-0.139087	2.351595	1.588454
H	-0.929623	3.692620	0.758642
H	1.691439	1.134971	0.495555
H	-0.370527	4.263860	-1.572226
H	1.316972	4.175963	-3.375071
H	3.145951	2.514003	-3.289651
H	1.407619	-0.768142	-1.580754
H	5.404921	-0.359638	-0.071574
H	1.312093	-3.051340	-0.692053
H	5.304307	-2.667147	0.801617
H	3.249935	-4.022462	0.502933

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	1.337514
O1	C14	1.437372
O2	C10	1.210160
O3	C18	1.370310
O3	C21	1.372928
C4	C5	1.487921
C4	C7	1.510868
C4	C8	1.508896
C4	C6	1.518549
C5	C6	1.531122
C5	H27	1.087094
C5	C9	1.484991
C6	C10	1.469770
C6	H28	1.083481
C7	H29	1.091597
C7	H31	1.091588
C7	H30	1.090506
C8	H34	1.091757
C8	H33	1.091738
C8	H32	1.086040
C9	H35	1.086377
C9	C11	1.335096
C11	C13	1.497446
C11	C12	1.497473
C12	H36	1.089746
C12	H37	1.092846
C12	H38	1.093006
C13	H40	1.088445
C13	H39	1.092543
C13	H41	1.093596
C14	H43	1.088514
C14	C15	1.501442
C14	H42	1.090382
C15	C16	1.389734
C15	C17	1.391951
C16	C18	1.387375
C16	H44	1.081795
C17	C19	1.386803
C17	H45	1.083045
C18	C20	1.387358
C19	C20	1.387014
C19	H46	1.081948
C20	H47	1.082605
C21	C22	1.390458
C21	C23	1.388041
C22	C24	1.387820
C22	H48	1.082835
C23	H49	1.082702
C23	C25	1.387388
C24	H50	1.082392
C24	C26	1.388424
C25	C26	1.388039
C25	H51	1.082166
C26	H52	1.081679

Solvation input


CPCM Dielectric	-0.03059282Eh
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	-1117.85191346	Eh
Nuclear Repulsion	2323.66882850	Eh
Electronic Energy	-3441.52074196	Eh
One Electron Energy	-6137.94231652	Eh
Two Electron Energy	2696.42157455	Eh
Potential Energy	-2230.66264418	Eh
Kinetic Energy	1112.81073072	Eh
Virial Ratio	2.00453013
Dispersion correction	-0.027122953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.75119	20.44492	-1.30627
y	-12.11301	12.46649	0.35348
z	9.42635	-9.51895	-0.09260
μ [Debye]			3.44773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85191346	Eh
Final Single Point Energy	-1117.87903642
CPCM Dielectric	-0.03059282	Eh
Nuclear Repulsion	2323.6688285	Eh
Dispersion correction	-0.027122953	Eh

Report data

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