Phenothrin_RS_CONF114_water

Title:	Phenothrin_RS_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410024
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_CONF114_water
O	-2.293925	2.179015	-0.626089
O	-1.903335	0.332177	-1.817482
O	2.339946	1.045504	0.965986
C	-4.044739	-1.052351	-0.052683
C	-2.879080	-1.013084	0.885468
C	-3.313041	0.256767	0.133142
C	-5.416913	-1.089230	0.580158
C	-3.987744	-1.829775	-1.345590
C	-1.597166	-1.690986	0.621708
C	-2.444297	0.872002	-0.880462
C	-0.762732	-2.177246	1.549732
C	0.495245	-2.887143	1.148472
C	-0.960463	-2.084547	3.031520
C	-1.456857	2.934586	-1.491280
C	0.011405	2.649510	-1.323573
C	0.516527	1.935526	-0.243315
C	0.891163	3.153256	-2.276694
C	1.883402	1.735428	-0.133323
C	2.257667	2.959929	-2.143645
C	2.768762	2.248712	-1.068524
C	3.021140	-0.128651	0.786887
C	2.988384	-0.860589	-0.393682
C	3.737210	-0.593203	1.885026
C	3.680368	-2.062739	-0.464603
C	4.415778	-1.798564	1.799475
C	4.393779	-2.540340	0.624628
H	-3.153935	-0.956317	1.932114
H	-3.817078	0.982664	0.760124
H	-6.166477	-0.668520	-0.092926
H	-5.451762	-0.525200	1.512864
H	-5.708088	-2.117580	0.801765
H	-2.991656	-1.945308	-1.761107
H	-4.613183	-1.357970	-2.105158
H	-4.385082	-2.831915	-1.174568
H	-1.310664	-1.828063	-0.414660
H	0.645162	-2.887066	0.069632
H	0.477507	-3.926331	1.487548
H	1.370428	-2.427376	1.614556
H	-1.906210	-1.639423	3.331374
H	-0.158855	-1.494387	3.482715
H	-0.901522	-3.076613	3.484987
H	-1.660516	3.974252	-1.233489
H	-1.752832	2.796884	-2.533822
H	-0.130306	1.527607	0.523932
H	0.506188	3.704531	-3.126111
H	2.933134	3.362764	-2.886602
H	3.834937	2.091358	-0.965811
H	2.422217	-0.520658	-1.250641
H	3.755078	-0.014973	2.800279
H	3.648203	-2.632080	-1.384350
H	4.969837	-2.155970	2.657647
H	4.928176	-3.478467	0.559673

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	1.340000
O1	C14	1.421311
O2	C10	1.209156
O3	C21	1.369212
O3	C18	1.375830
C4	C6	1.511193
C4	C5	1.496807
C4	C8	1.509717
C4	C7	1.511525
C5	C6	1.538453
C5	H27	1.083622
C5	C9	1.473915
C6	H28	1.083553
C6	C10	1.469906
C7	H31	1.091511
C7	H29	1.091735
C7	H30	1.090543
C8	H32	1.085446
C8	H33	1.091200
C8	H34	1.091518
C9	C11	1.339387
C9	H35	1.083943
C11	C13	1.497794
C11	C12	1.499156
C12	H38	1.092962
C12	H37	1.093252
C12	H36	1.089207
C13	H41	1.092383
C13	H39	1.087421
C13	H40	1.092905
C14	H43	1.092455
C14	H42	1.090339
C14	C15	1.505054
C15	C17	1.391465
C15	C16	1.389920
C16	H44	1.083263
C16	C18	1.385816
C17	C19	1.386510
C17	H45	1.083337
C18	C20	1.386335
C19	H46	1.081904
C19	C20	1.386699
C20	H47	1.082608
C21	C22	1.389442
C21	C23	1.390854
C22	H48	1.081886
C22	C24	1.388898
C23	C25	1.385882
C23	H49	1.082754
C24	C26	1.386897
C24	H50	1.082182
C25	H51	1.082211
C25	C26	1.389597
C26	H52	1.081611

Solvation input


CPCM Dielectric	-0.03077019Eh
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	-1117.85378120	Eh
Nuclear Repulsion	2334.58924112	Eh
Electronic Energy	-3452.44302233	Eh
One Electron Energy	-6159.69174297	Eh
Two Electron Energy	2707.24872064	Eh
Potential Energy	-2230.65476147	Eh
Kinetic Energy	1112.80098027	Eh
Virial Ratio	2.00454062
Dispersion correction	-0.027685636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.15738	13.72163	-0.43574
y	-17.01048	17.25806	0.24758
z	5.88278	-5.50791	0.37487
μ [Debye]			1.59080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8537812	Eh
Final Single Point Energy	-1117.88146684
CPCM Dielectric	-0.03077019	Eh
Nuclear Repulsion	2334.58924112	Eh
Dispersion correction	-0.027685636	Eh

Report data

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