Phenothrin_RR_CONF49_water

Title:	Phenothrin_RR_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417196
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_RR_CONF49_water
O	0.688660	-2.077361	-1.541094
O	0.117209	-2.987305	0.418049
O	2.611767	2.199334	0.535402
C	-2.815908	-2.489185	-0.591631
C	-2.391907	-1.388269	0.324700
C	-1.505536	-1.774062	-0.859746
C	-3.899159	-2.242271	-1.614948
C	-2.829210	-3.901804	-0.060492
C	-3.037231	-0.063133	0.366548
C	-0.186702	-2.356485	-0.569835
C	-2.944220	0.824973	1.363758
C	-3.690483	2.124092	1.307393
C	-2.114332	0.643607	2.597660
C	2.070513	-2.339666	-1.273007
C	2.592222	-1.398530	-0.223060
C	2.368661	-0.032463	-0.371451
C	3.261783	-1.873707	0.896117
C	2.785926	0.844126	0.618506
C	3.707646	-0.981925	1.863020
C	3.461339	0.375265	1.739607
C	1.559388	2.736327	-0.165197
C	0.269040	2.224664	-0.084606
C	1.827036	3.868901	-0.921148
C	-0.749539	2.851229	-0.788599
C	0.793902	4.495895	-1.603317
C	-0.495441	3.986017	-1.547838
H	-2.000633	-1.740922	1.272612
H	-1.519691	-1.096769	-1.705981
H	-4.886738	-2.317991	-1.156093
H	-3.844282	-2.991939	-2.406182
H	-3.824363	-1.264717	-2.089586
H	-2.591504	-4.618380	-0.848931
H	-3.828411	-4.140355	0.308447
H	-2.134513	-4.059242	0.760784
H	-3.650008	0.205574	-0.488759
H	-3.007747	2.974011	1.385235
H	-4.384427	2.209407	2.148062
H	-4.263604	2.232651	0.386733
H	-2.739812	0.671399	3.493503
H	-1.403064	1.468025	2.694485
H	-1.544538	-0.283044	2.616192
H	2.570378	-2.178595	-2.227635
H	2.226936	-3.380393	-0.985053
H	1.862176	0.336150	-1.254946
H	3.427827	-2.936676	1.016679
H	4.230096	-1.349148	2.736419
H	3.788858	1.069358	2.503062
H	0.051931	1.346653	0.511712
H	2.836072	4.258326	-0.969416
H	-1.750845	2.444192	-0.738132
H	1.004383	5.381315	-2.188659
H	-1.297564	4.468613	-2.089852

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	C14	1.431849
O1	C10	1.336979
O2	C10	1.210872
O3	C18	1.368878
O3	C21	1.373573
C4	C5	1.493806
C4	C8	1.509231
C4	C6	1.516694
C4	C7	1.510489
C5	H27	1.084434
C5	C6	1.528856
C5	C9	1.474510
C6	H28	1.083993
C6	C10	1.470574
C7	H31	1.089260
C7	H29	1.091601
C7	H30	1.091359
C8	H32	1.091614
C8	H33	1.091524
C8	H34	1.087145
C9	C11	1.338585
C9	H35	1.085932
C11	C13	1.498039
C11	C12	1.499265
C12	H38	1.089893
C12	H36	1.092955
C12	H37	1.093417
C13	H41	1.087976
C13	H39	1.092947
C13	H40	1.093134
C14	C15	1.503431
C14	H43	1.091100
C14	H42	1.089552
C15	C17	1.388043
C15	C16	1.392170
C16	H44	1.083036
C16	C18	1.386554
C17	H45	1.082594
C17	C19	1.388874
C18	C20	1.390281
C19	H46	1.081958
C19	C20	1.384869
C20	H47	1.082542
C21	C22	1.390429
C21	C23	1.387740
C22	C24	1.387693
C22	H48	1.083344
C23	H49	1.082652
C23	C25	1.387747
C24	C26	1.388796
C24	H50	1.082053
C25	H51	1.082080
C25	C26	1.387609
C26	H52	1.081702

Solvation input


CPCM Dielectric	-0.02918050Eh
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	-1117.85584360	Eh
Nuclear Repulsion	2347.71230411	Eh
Electronic Energy	-3465.56814771	Eh
One Electron Energy	-6185.07998866	Eh
Two Electron Energy	2719.51184096	Eh
Potential Energy	-2230.65721205	Eh
Kinetic Energy	1112.80136846	Eh
Virial Ratio	2.00454212
Dispersion correction	-0.027964342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.26806	24.53166	-0.73640
y	-3.16530	3.60268	0.43738
z	2.63986	-3.48346	-0.84360
μ [Debye]			3.05570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8558436	Eh
Final Single Point Energy	-1117.88380794
CPCM Dielectric	-0.0291805	Eh
Nuclear Repulsion	2347.71230411	Eh
Dispersion correction	-0.027964342	Eh

Report data

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