Phenothrin_RS_CONF175_water

Title:	Phenothrin_RS_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462359
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_RS_CONF175_water
O	-1.894541	0.116066	-1.203526
O	-3.017881	2.043598	-1.233600
O	3.073377	0.620409	0.870474
C	-4.372281	-1.156104	0.048634
C	-3.563521	-0.671599	1.201563
C	-3.892289	0.285617	0.056395
C	-5.859507	-1.318019	0.260985
C	-3.809910	-2.177824	-0.908958
C	-2.206562	-1.195372	1.503769
C	-2.903259	0.897849	-0.846877
C	-1.209837	-0.502902	2.060926
C	0.078343	-1.166112	2.442075
C	-1.284673	0.961784	2.361742
C	-0.866446	0.656022	-2.051606
C	0.168828	1.383645	-1.243173
C	1.156895	0.650618	-0.594058
C	0.138348	2.768440	-1.105991
C	2.107965	1.304323	0.177178
C	1.086034	3.408268	-0.320811
C	2.077734	2.683237	0.322603
C	3.717105	-0.434986	0.274712
C	3.992989	-1.539965	1.067040
C	4.135899	-0.387315	-1.049253
C	4.700909	-2.605402	0.527927
C	4.833541	-1.464198	-1.576983
C	5.119625	-2.575495	-0.794856
H	-4.141299	-0.424773	2.089372
H	-4.664827	1.006138	0.298027
H	-6.402794	-1.216968	-0.680406
H	-6.254387	-0.576094	0.956082
H	-6.081706	-2.306397	0.668225
H	-4.207478	-2.025579	-1.913749
H	-4.114596	-3.175435	-0.586962
H	-2.725697	-2.179750	-0.974620
H	-2.049679	-2.253766	1.313799
H	0.219770	-1.138407	3.525932
H	0.936364	-0.647932	2.010183
H	0.115702	-2.208283	2.125421
H	-2.245946	1.405385	2.108539
H	-0.508294	1.504619	1.814368
H	-1.097733	1.149229	3.422164
H	-1.295350	1.294892	-2.823224
H	-0.431000	-0.214682	-2.537956
H	1.179802	-0.428404	-0.695715
H	-0.618405	3.348655	-1.616158
H	1.061746	4.484741	-0.216059
H	2.824056	3.181429	0.928020
H	3.659100	-1.562858	2.096665
H	3.928503	0.478124	-1.665300
H	4.918845	-3.465056	1.147622
H	5.159620	-1.427964	-2.607926
H	5.666697	-3.409736	-1.212971

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	1.325102
O1	C14	1.437975
O2	C10	1.214674
O3	C21	1.372289
O3	C18	1.371283
C4	C7	1.511010
C4	C8	1.509025
C4	C5	1.489323
C4	C6	1.519543
C5	H27	1.087637
C5	C9	1.485599
C5	C6	1.528320
C6	H28	1.083675
C6	C10	1.472722
C7	H31	1.091837
C7	H30	1.090662
C7	H29	1.091599
C8	H33	1.091670
C8	H34	1.086201
C8	H32	1.091258
C9	C11	1.335440
C9	H35	1.086692
C11	C13	1.497129
C11	C12	1.498175
C12	H36	1.093396
C12	H38	1.089856
C12	H37	1.091440
C13	H40	1.094099
C13	H41	1.092967
C13	H39	1.088549
C14	H43	1.088244
C14	H42	1.089728
C14	C15	1.501596
C15	C17	1.391907
C15	C16	1.391027
C16	H44	1.084042
C16	C18	1.388045
C17	C19	1.387082
C17	H45	1.081478
C18	C20	1.386891
C19	H46	1.081830
C19	C20	1.386766
C20	H47	1.082461
C21	C23	1.389440
C21	C22	1.387398
C22	C24	1.388146
C22	H48	1.082651
C23	H49	1.082364
C23	C25	1.387401
C24	H50	1.081907
C24	C26	1.387794
C25	C26	1.388722
C25	H51	1.081889
C26	H52	1.081696

Solvation input


CPCM Dielectric	-0.02974000Eh
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	-1117.85043048	Eh
Nuclear Repulsion	2341.03498758	Eh
Electronic Energy	-3458.88541806	Eh
One Electron Energy	-6171.79722090	Eh
Two Electron Energy	2712.91180284	Eh
Potential Energy	-2230.65856384	Eh
Kinetic Energy	1112.80813336	Eh
Virial Ratio	2.00453115
Dispersion correction	-0.029678273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.67862	16.08770	0.40908
y	-10.60247	9.26944	-1.33302
z	6.25830	-6.33813	-0.07983
μ [Debye]			3.55003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85043048	Eh
Final Single Point Energy	-1117.88010875
CPCM Dielectric	-0.02974	Eh
Nuclear Repulsion	2341.03498758	Eh
Dispersion correction	-0.029678273	Eh

Report data

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