Phenothrin_RR_CONF51_water

Title:	Phenothrin_RR_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461985
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF51_water
O	0.696896	-2.123982	-1.524487
O	0.090954	-3.038776	0.422600
O	2.538379	2.193214	0.509781
C	-2.823904	-2.450878	-0.624672
C	-2.384636	-1.402707	0.341405
C	-1.489281	-1.762190	-0.844835
C	-3.878728	-2.130232	-1.656787
C	-2.883060	-3.882934	-0.152612
C	-2.997182	-0.063287	0.442965
C	-0.189892	-2.388340	-0.559645
C	-2.778083	0.816418	1.427483
C	-3.501650	2.128305	1.463958
C	-1.819698	0.602716	2.559365
C	2.078089	-2.376990	-1.235054
C	2.569829	-1.416667	-0.188371
C	2.345623	-0.054452	-0.369216
C	3.198294	-1.868546	0.963880
C	2.714916	0.840516	0.622948
C	3.598802	-0.958152	1.933320
C	3.345606	0.394672	1.778851
C	1.495210	2.723114	-0.207958
C	0.217740	2.174334	-0.201937
C	1.757915	3.895342	-0.903658
C	-0.791833	2.805767	-0.915222
C	0.733902	4.524566	-1.596603
C	-0.542634	3.980063	-1.612906
H	-2.016385	-1.807815	1.277770
H	-1.475388	-1.052912	-1.664447
H	-3.777782	-1.127774	-2.071017
H	-4.878189	-2.216261	-1.226437
H	-3.815104	-2.833901	-2.488461
H	-3.893990	-4.108843	0.191805
H	-2.205728	-4.091557	0.672145
H	-2.651792	-4.573455	-0.965810
H	-3.696861	0.217526	-0.338477
H	-4.076584	2.229771	2.388461
H	-4.188823	2.245359	0.626289
H	-2.798349	2.964794	1.446826
H	-1.192294	-0.279017	2.444130
H	-2.353467	0.513868	3.509498
H	-1.157815	1.466173	2.659591
H	2.589307	-2.223475	-2.184652
H	2.237572	-3.412712	-0.931698
H	1.874297	0.296738	-1.278907
H	3.367507	-2.928054	1.108223
H	4.089030	-1.307247	2.832446
H	3.634711	1.102705	2.545001
H	0.001075	1.265009	0.344743
H	2.755912	4.314966	-0.895065
H	-1.783002	2.371092	-0.918712
H	0.941744	5.441355	-2.132522
H	-1.337559	4.466734	-2.161779

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	1.433694
O1	C10	1.336861
O2	C10	1.211093
O3	C18	1.368855
O3	C21	1.372642
C4	C6	1.517887
C4	C5	1.491618
C4	C8	1.509014
C4	C7	1.510208
C5	C6	1.529070
C5	H27	1.084666
C5	C9	1.476338
C6	H28	1.083989
C6	C10	1.470309
C7	H29	1.089357
C7	H30	1.091570
C7	H31	1.091274
C8	H32	1.091621
C8	H33	1.087440
C8	H34	1.091602
C9	C11	1.338343
C9	H35	1.085844
C11	C12	1.498642
C11	C13	1.498442
C12	H38	1.092996
C12	H36	1.093412
C12	H37	1.089770
C13	H39	1.088287
C13	H40	1.093415
C13	H41	1.092562
C14	C15	1.503188
C14	H43	1.090954
C14	H42	1.089333
C15	C17	1.388109
C15	C16	1.392337
C16	H44	1.083061
C16	C18	1.386266
C17	H45	1.082601
C17	C19	1.388898
C18	C20	1.390201
C19	H46	1.081951
C19	C20	1.384955
C20	H47	1.082533
C21	C22	1.390369
C21	C23	1.388211
C22	C24	1.388064
C22	H48	1.082901
C23	H49	1.082662
C23	C25	1.387335
C24	C26	1.388465
C24	H50	1.082299
C25	H51	1.082086
C25	C26	1.387910
C26	H52	1.081673

Solvation input


CPCM Dielectric	-0.02882339Eh
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	-1117.85506086	Eh
Nuclear Repulsion	2358.52897988	Eh
Electronic Energy	-3476.38404073	Eh
One Electron Energy	-6206.66787109	Eh
Two Electron Energy	2730.28383036	Eh
Potential Energy	-2230.65512304	Eh
Kinetic Energy	1112.80006218	Eh
Virial Ratio	2.00454259
Dispersion correction	-0.028602430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.36430	23.69045	-0.67385
y	-2.85217	3.32095	0.46878
z	2.68310	-3.48262	-0.79952
μ [Debye]			2.91262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85506086	Eh
Final Single Point Energy	-1117.88366329
CPCM Dielectric	-0.02882339	Eh
Nuclear Repulsion	2358.52897988	Eh
Dispersion correction	-0.028602430	Eh

Report data

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