Phenothrin_RR_CONF199_water

Title:	Phenothrin_RR_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410420
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_CONF199_water
O	-0.030868	-1.307423	1.557268
O	-0.259732	-2.386662	-0.386389
O	3.659144	1.871582	-0.088433
C	-2.296282	-0.068890	-0.979315
C	-3.058989	-1.272262	-0.549270
C	-1.902666	-0.784426	0.306676
C	-2.896621	1.301499	-0.774960
C	-1.424576	-0.160732	-2.208398
C	-4.449301	-1.197803	-0.030422
C	-0.671252	-1.578533	0.416203
C	-4.977730	-2.046352	0.855243
C	-6.400872	-1.921964	1.305918
C	-4.212368	-3.176676	1.469883
C	1.218879	-1.957495	1.788736
C	2.324545	-1.383526	0.947677
C	2.434364	-0.006557	0.786971
C	3.274538	-2.222157	0.376372
C	3.489627	0.516669	0.054054
C	4.336691	-1.683950	-0.336008
C	4.447850	-0.312924	-0.509864
C	2.567396	2.650317	-0.389020
C	1.643559	2.268120	-1.353452
C	2.445082	3.865788	0.268415
C	0.589012	3.117604	-1.655116
C	1.388087	4.708266	-0.048279
C	0.453848	4.337410	-1.005294
H	-2.825711	-2.171927	-1.114098
H	-2.175849	-0.259365	1.214535
H	-2.109324	2.055774	-0.715575
H	-3.485752	1.369206	0.139378
H	-3.545233	1.568252	-1.611651
H	-1.964196	0.250091	-3.063656
H	-1.148111	-1.181285	-2.462814
H	-0.507977	0.419004	-2.090810
H	-5.078988	-0.407241	-0.429130
H	-6.457803	-1.795890	2.390035
H	-6.966172	-2.827585	1.072077
H	-6.908118	-1.077505	0.839901
H	-3.188284	-3.252966	1.108411
H	-4.709437	-4.129507	1.271491
H	-4.177603	-3.070139	2.557220
H	1.133691	-3.035186	1.639019
H	1.423059	-1.788405	2.845926
H	1.707655	0.657720	1.239353
H	3.186319	-3.295103	0.492318
H	5.077637	-2.337960	-0.776254
H	5.268549	0.110080	-1.074748
H	1.743828	1.323066	-1.872964
H	3.171617	4.150548	1.018750
H	-0.128524	2.822286	-2.409710
H	1.293362	5.655903	0.465439
H	-0.370793	4.994453	-1.246837

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	1.427599
O1	C10	1.336272
O2	C10	1.211022
O3	C18	1.372890
O3	C21	1.374298
C4	C7	1.510011
C4	C8	1.509620
C4	C6	1.523384
C4	C5	1.488209
C5	H27	1.087587
C5	C9	1.485838
C5	C6	1.519115
C6	H28	1.083755
C6	C10	1.469348
C7	H30	1.089804
C7	H29	1.091922
C7	H31	1.091745
C8	H34	1.090905
C8	H32	1.091527
C8	H33	1.087515
C9	C11	1.335543
C9	H35	1.086491
C11	C13	1.497062
C11	C12	1.497970
C12	H38	1.089762
C12	H37	1.092884
C12	H36	1.092907
C13	H41	1.093097
C13	H39	1.088683
C13	H40	1.092851
C14	C15	1.503103
C14	H43	1.089923
C14	H42	1.091371
C15	C16	1.390658
C15	C17	1.390028
C16	C18	1.387268
C16	H44	1.083522
C17	C19	1.387559
C17	H45	1.082792
C18	C20	1.387234
C19	C20	1.386468
C19	H46	1.081918
C20	H47	1.082392
C21	C22	1.389129
C21	C23	1.387282
C22	H48	1.083085
C22	C24	1.387333
C23	H49	1.082564
C23	C25	1.388273
C24	C26	1.388692
C24	H50	1.082351
C25	H51	1.082079
C25	C26	1.387881
C26	H52	1.081703

Solvation input


CPCM Dielectric	-0.03013264Eh
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	-1117.85531314	Eh
Nuclear Repulsion	2295.98516375	Eh
Electronic Energy	-3413.84047689	Eh
One Electron Energy	-6081.71181337	Eh
Two Electron Energy	2667.87133648	Eh
Potential Energy	-2230.66250539	Eh
Kinetic Energy	1112.80719225	Eh
Virial Ratio	2.00453638
Dispersion correction	-0.026845895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.85214	28.87265	-0.97948
y	-5.05876	5.43288	0.37412
z	-0.63208	1.35312	0.72104
μ [Debye]			3.23443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85531314	Eh
Final Single Point Energy	-1117.88215904
CPCM Dielectric	-0.03013264	Eh
Nuclear Repulsion	2295.98516375	Eh
Dispersion correction	-0.026845895	Eh

Report data

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