Phenothrin_RS_CONF169_water

Title:	Phenothrin_RS_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416824
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_CONF169_water
O	-1.324682	-1.763945	0.584355
O	-2.682841	-0.435966	1.764289
O	3.129232	0.863343	-0.690213
C	-4.667513	-0.661242	-0.606106
C	-3.720499	0.417626	-0.994746
C	-3.180030	-0.944237	-0.523959
C	-5.372710	-1.390558	-1.726091
C	-5.520739	-0.541123	0.632738
C	-3.524038	1.649329	-0.195088
C	-2.418144	-1.005448	0.729779
C	-2.401085	2.372160	-0.216520
C	-2.251214	3.613641	0.605052
C	-1.208450	1.962501	-1.032933
C	-0.334750	-1.728916	1.624282
C	0.503693	-0.488498	1.495367
C	1.460412	-0.423330	0.486808
C	0.296144	0.613993	2.318378
C	2.205548	0.734815	0.316133
C	1.035539	1.772151	2.126272
C	1.995508	1.839615	1.128114
C	4.006067	-0.157571	-0.955647
C	4.384076	-0.326886	-2.280334
C	4.549107	-0.955396	0.043843
C	5.316205	-1.301340	-2.606032
C	5.470882	-1.934498	-0.299585
C	5.859015	-2.113717	-1.620386
H	-3.577386	0.547752	-2.064969
H	-2.783945	-1.574162	-1.311528
H	-6.286270	-0.863941	-2.008025
H	-5.651875	-2.400154	-1.419471
H	-4.748224	-1.472438	-2.616220
H	-6.480909	-0.095982	0.364955
H	-5.087811	0.071180	1.418154
H	-5.725462	-1.527113	1.053613
H	-4.346953	1.979747	0.431015
H	-3.143362	3.829190	1.192621
H	-2.040705	4.481087	-0.025512
H	-1.406056	3.522490	1.293136
H	-1.480921	1.699897	-2.056050
H	-0.716236	1.085117	-0.606022
H	-0.463506	2.755793	-1.081781
H	0.266001	-2.622338	1.463368
H	-0.795037	-1.804505	2.609669
H	1.618664	-1.278609	-0.160256
H	-0.440477	0.569971	3.109300
H	0.871072	2.629662	2.765136
H	2.577772	2.739930	0.980199
H	3.956017	0.304577	-3.048235
H	4.267433	-0.819787	1.080112
H	5.612161	-1.428060	-3.639030
H	5.891838	-2.557161	0.478560
H	6.579924	-2.877756	-1.878156

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	1.338703
O1	C14	1.436190
O2	C10	1.210200
O3	C18	1.372022
O3	C21	1.371700
C4	C6	1.516390
C4	C7	1.511149
C4	C8	1.509025
C4	C5	1.487223
C5	H27	1.087562
C5	C9	1.481601
C5	C6	1.538967
C6	C10	1.468358
C6	H28	1.083491
C7	H31	1.090420
C7	H29	1.091515
C7	H30	1.091436
C8	H32	1.091689
C8	H34	1.091432
C8	H33	1.085919
C9	C11	1.335652
C9	H35	1.085528
C11	C13	1.502241
C11	C12	1.496234
C12	H37	1.092880
C12	H36	1.089783
C12	H38	1.093645
C13	H40	1.092854
C13	H39	1.090857
C13	H41	1.089330
C14	C15	1.502745
C14	H42	1.088576
C14	H43	1.090213
C15	C16	1.391671
C15	C17	1.391370
C16	C18	1.387681
C16	H44	1.084084
C17	H45	1.081714
C17	C19	1.387422
C18	C20	1.387088
C19	H46	1.081907
C19	C20	1.386510
C20	H47	1.082348
C21	C22	1.387932
C21	C23	1.389387
C22	H48	1.082429
C22	C24	1.387265
C23	H49	1.082397
C23	C25	1.387895
C24	H50	1.082004
C24	C26	1.387839
C25	C26	1.388266
C25	H51	1.081861
C26	H52	1.081624

Solvation input


CPCM Dielectric	-0.02992554Eh
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	-1117.85138133	Eh
Nuclear Repulsion	2300.96432446	Eh
Electronic Energy	-3418.81570579	Eh
One Electron Energy	-6092.12187344	Eh
Two Electron Energy	2673.30616765	Eh
Potential Energy	-2230.66278759	Eh
Kinetic Energy	1112.81140626	Eh
Virial Ratio	2.00452905
Dispersion correction	-0.028183179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.53788	22.02002	0.48215
y	4.87900	-5.51345	-0.63445
z	-3.71676	3.08311	-0.63365
μ [Debye]			2.58778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85138133	Eh
Final Single Point Energy	-1117.87956451
CPCM Dielectric	-0.02992554	Eh
Nuclear Repulsion	2300.96432446	Eh
Dispersion correction	-0.028183179	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License