Phenothrin_RS_CONF188_octanol

Title:	Phenothrin_RS_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410198
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_CONF188_octanol
O	-1.851146	0.178243	-1.318344
O	-2.903027	2.142744	-1.225352
O	2.975096	0.578685	0.988691
C	-4.350786	-1.105380	-0.161964
C	-3.547255	-0.691287	1.022262
C	-3.858295	0.328651	-0.075255
C	-5.841072	-1.261143	0.038946
C	-3.801845	-2.080223	-1.175303
C	-2.187099	-1.213707	1.306151
C	-2.837649	0.971667	-0.921996
C	-1.268625	-0.579939	2.039312
C	0.040037	-1.221986	2.383955
C	-1.453385	0.810666	2.564367
C	-0.806429	0.738796	-2.126380
C	0.227987	1.433032	-1.286892
C	1.132708	0.668616	-0.556810
C	0.285813	2.821200	-1.213676
C	2.092053	1.294856	0.226685
C	1.240961	3.435388	-0.416781
C	2.150807	2.678414	0.305652
C	3.633607	-0.485115	0.434881
C	4.149600	-0.439329	-0.855023
C	3.821907	-1.605008	1.233042
C	4.856049	-1.529798	-1.341184
C	4.538354	-2.684605	0.735817
C	5.054688	-2.655038	-0.552228
H	-4.131141	-0.489796	1.917478
H	-4.623134	1.048106	0.193790
H	-6.382804	-1.105905	-0.896429
H	-6.231598	-0.551665	0.769995
H	-6.076761	-2.265967	0.396094
H	-4.197522	-1.866851	-2.170195
H	-4.119646	-3.090996	-0.910753
H	-2.718038	-2.091915	-1.244936
H	-1.955873	-2.209056	0.937159
H	0.088927	-1.445545	3.453742
H	0.876367	-0.552547	2.176645
H	0.204298	-2.152761	1.840541
H	-1.129608	0.885676	3.605211
H	-2.482344	1.161996	2.506473
H	-0.832596	1.512977	1.998922
H	-1.217715	1.406931	-2.883845
H	-0.370385	-0.118586	-2.637310
H	1.090237	-0.413898	-0.607705
H	-0.411438	3.423384	-1.781169
H	1.285008	4.515365	-0.362407
H	2.903476	3.154299	0.921667
H	4.011545	0.436663	-1.476526
H	3.414889	-1.627885	2.236501
H	5.259688	-1.492518	-2.344913
H	4.685680	-3.556048	1.360771
H	5.609420	-3.500318	-0.937770

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	1.326575
O1	C14	1.434774
O2	C10	1.211495
O3	C21	1.368215
O3	C18	1.368692
C4	C7	1.511813
C4	C8	1.509474
C4	C5	1.489807
C4	C6	1.518720
C5	H27	1.087627
C5	C9	1.484433
C5	C6	1.530217
C6	H28	1.083965
C6	C10	1.473824
C7	H31	1.092143
C7	H30	1.091010
C7	H29	1.092016
C8	H33	1.092083
C8	H34	1.086105
C8	H32	1.091741
C9	C11	1.335208
C9	H35	1.086435
C11	C13	1.497866
C11	C12	1.497865
C12	H38	1.090240
C12	H36	1.093990
C12	H37	1.091134
C13	H41	1.094691
C13	H39	1.092618
C13	H40	1.088826
C14	H43	1.089168
C14	H42	1.090557
C14	C15	1.502238
C15	C16	1.391356
C15	C17	1.391300
C16	H44	1.084542
C16	C18	1.387942
C17	C19	1.387291
C17	H45	1.082050
C18	C20	1.387055
C19	C20	1.386629
C19	H46	1.082242
C20	H47	1.082798
C21	C22	1.390035
C21	C23	1.388048
C22	H48	1.082907
C22	C24	1.387280
C23	C25	1.387825
C23	H49	1.083105
C24	C26	1.388551
C24	H50	1.082491
C25	H51	1.082444
C25	C26	1.387997
C26	H52	1.082067

Solvation input


CPCM Dielectric	-0.02495890Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86330203	Eh
Nuclear Repulsion	2339.19328584	Eh
Electronic Energy	-3457.05658787	Eh
One Electron Energy	-6168.01942359	Eh
Two Electron Energy	2710.96283573	Eh
Potential Energy	-2230.67185487	Eh
Kinetic Energy	1112.80855284	Eh
Virial Ratio	2.00454233
Dispersion correction	-0.029343788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.92765	16.27471	0.34707
y	-10.74138	9.51539	-1.22599
z	5.62569	-5.78896	-0.16327
μ [Debye]			3.26517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86330203	Eh
Final Single Point Energy	-1117.89264582
CPCM Dielectric	-0.0249589	Eh
Nuclear Repulsion	2339.19328584	Eh
Dispersion correction	-0.029343788	Eh

Report data

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