Phenothrin_RR_CONF54_water

Title:	Phenothrin_RR_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461987
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_CONF54_water
O	0.320982	-1.950626	1.242481
O	-0.282375	-2.120004	-0.905224
O	3.357990	1.683265	-0.734467
C	-2.128968	0.291511	0.076342
C	-2.941710	-0.932268	-0.225339
C	-1.731039	-1.047138	0.677830
C	-2.642902	1.324124	1.049497
C	-1.303438	0.893090	-1.033409
C	-4.282369	-1.160616	0.346955
C	-0.523349	-1.757311	0.223210
C	-5.349573	-1.657343	-0.287849
C	-6.647867	-1.848196	0.437649
C	-5.378756	-2.073844	-1.726628
C	1.548716	-2.620109	0.988462
C	2.625763	-1.732527	0.420199
C	2.424662	-0.387687	0.133165
C	3.874659	-2.307891	0.202522
C	3.477321	0.370636	-0.370298
C	4.914713	-1.539379	-0.294155
C	4.726748	-0.196447	-0.580212
C	2.305961	2.463290	-0.321922
C	1.644316	3.194931	-1.297208
C	1.961193	2.587047	1.018111
C	0.627541	4.063788	-0.926003
C	0.929885	3.444928	1.372929
C	0.260264	4.185184	0.406623
H	-2.783258	-1.323503	-1.224487
H	-1.927681	-1.136660	1.740716
H	-3.157188	0.887759	1.904381
H	-3.337420	2.004137	0.552383
H	-1.815984	1.923735	1.435402
H	-1.861192	1.702047	-1.508838
H	-1.044260	0.178574	-1.812114
H	-0.378009	1.319643	-0.642614
H	-4.400472	-0.902220	1.395433
H	-7.450281	-1.277233	-0.036504
H	-6.586282	-1.540735	1.481262
H	-6.959742	-2.895688	0.412088
H	-6.187045	-1.562982	-2.254911
H	-5.586256	-3.143477	-1.811628
H	-4.455275	-1.872117	-2.265031
H	1.392267	-3.485193	0.340474
H	1.867505	-2.999813	1.959297
H	1.462598	0.076971	0.302070
H	4.032887	-3.355860	0.426605
H	5.885865	-1.986953	-0.459492
H	5.537136	0.406073	-0.970022
H	1.928886	3.089742	-2.336436
H	2.489447	2.027141	1.779568
H	0.114384	4.637255	-1.686680
H	0.656388	3.541058	2.415458
H	-0.539538	4.854960	0.692764

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	1.421290
O1	C10	1.337602
O2	C10	1.209536
O3	C18	1.367426
O3	C21	1.373098
C4	C6	1.520565
C4	C8	1.508292
C4	C5	1.499732
C4	C7	1.509122
C5	C6	1.514805
C5	H27	1.084651
C5	C9	1.475476
C6	H28	1.084624
C6	C10	1.472936
C7	H30	1.091740
C7	H31	1.091902
C7	H29	1.088913
C8	H34	1.091369
C8	H33	1.088158
C8	H32	1.091574
C9	C11	1.337400
C9	H35	1.086289
C11	C13	1.498135
C11	C12	1.499446
C12	H36	1.093018
C12	H37	1.089703
C12	H38	1.093233
C13	H39	1.092426
C13	H40	1.092884
C13	H41	1.087837
C14	H42	1.092124
C14	H43	1.090102
C14	C15	1.506902
C15	C16	1.389757
C15	C17	1.392181
C16	C18	1.391625
C16	H44	1.081667
C17	C19	1.385284
C17	H45	1.083277
C18	C20	1.388062
C19	C20	1.385866
C19	H46	1.082033
C20	H47	1.082456
C21	C23	1.389197
C21	C22	1.387175
C22	H48	1.082608
C22	C24	1.387997
C23	C25	1.387607
C23	H49	1.082757
C24	H50	1.082046
C24	C26	1.387632
C25	C26	1.389287
C25	H51	1.082085
C26	H52	1.081739

Solvation input


CPCM Dielectric	-0.03153229Eh
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	-1117.85694550	Eh
Nuclear Repulsion	2300.79770902	Eh
Electronic Energy	-3418.65465453	Eh
One Electron Energy	-6091.29056874	Eh
Two Electron Energy	2672.63591422	Eh
Potential Energy	-2230.64306270	Eh
Kinetic Energy	1112.78611719	Eh
Virial Ratio	2.00455688
Dispersion correction	-0.027388237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.12140	30.34164	-0.77976
y	-1.07491	1.34060	0.26569
z	0.04569	1.16615	1.21185
μ [Debye]			3.72457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8569455	Eh
Final Single Point Energy	-1117.88433374
CPCM Dielectric	-0.03153229	Eh
Nuclear Repulsion	2300.79770902	Eh
Dispersion correction	-0.027388237	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License