Phenothrin_RS_CONF5_water

Title:	Phenothrin_RS_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462440
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_CONF5_water
O	-1.525758	2.083131	0.925972
O	-2.153354	1.232765	-1.037427
O	3.326822	0.980602	-0.297401
C	-3.531930	-1.006923	0.632603
C	-2.117128	-1.490304	0.563021
C	-2.413343	-0.048486	0.986044
C	-4.359379	-1.469579	1.808280
C	-4.341441	-0.856346	-0.631159
C	-1.444295	-1.823693	-0.709655
C	-2.040826	1.113330	0.161495
C	-0.915155	-3.013294	-1.017323
C	-0.228764	-3.225355	-2.332789
C	-0.942220	-4.220792	-0.131177
C	-1.010573	3.238334	0.259932
C	0.219136	2.923789	-0.545643
C	1.198455	2.091744	-0.013670
C	0.388183	3.470588	-1.811255
C	2.322107	1.784387	-0.767530
C	1.535354	3.186956	-2.539330
C	2.500945	2.332885	-2.031241
C	3.047076	-0.050855	0.565457
C	1.955507	-0.892543	0.385724
C	3.940650	-0.261745	1.606089
C	1.757617	-1.940418	1.272559
C	3.739053	-1.325818	2.474808
C	2.644062	-2.164068	2.317825
H	-1.807076	-2.093709	1.409475
H	-2.285733	0.129850	2.047115
H	-3.757618	-1.580297	2.710817
H	-4.819984	-2.435878	1.594525
H	-5.160366	-0.760234	2.024746
H	-3.749926	-0.648925	-1.517628
H	-5.083482	-0.062719	-0.527679
H	-4.882966	-1.785945	-0.815507
H	-1.379032	-1.044544	-1.459742
H	0.820944	-3.491692	-2.183313
H	-0.263750	-2.338796	-2.965007
H	-0.680928	-4.053587	-2.884247
H	-1.524887	-5.018773	-0.598947
H	-1.371298	-4.037925	0.851797
H	0.064800	-4.620624	0.009561
H	-0.776869	3.934497	1.064827
H	-1.776841	3.700378	-0.365172
H	1.078666	1.681469	0.981470
H	-0.377770	4.111348	-2.229795
H	1.668992	3.614474	-3.524294
H	3.385387	2.091498	-2.606921
H	1.261980	-0.740847	-0.432512
H	4.788597	0.399778	1.731244
H	0.902038	-2.588677	1.137536
H	4.439173	-1.490558	3.283283
H	2.481635	-2.985891	3.002107

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	1.429517
O1	C10	1.337996
O2	C10	1.210100
O3	C21	1.373567
O3	C18	1.369870
C4	C6	1.514846
C4	C8	1.508335
C4	C5	1.496718
C4	C7	1.510278
C5	H27	1.084765
C5	C9	1.477686
C5	C6	1.531513
C6	H28	1.083494
C6	C10	1.472571
C7	H29	1.090389
C7	H30	1.091596
C7	H31	1.091608
C8	H32	1.085698
C8	H33	1.091410
C8	H34	1.091507
C9	H35	1.083496
C9	C11	1.337834
C11	C13	1.498012
C11	C12	1.498851
C12	H36	1.093236
C12	H37	1.089454
C12	H38	1.092944
C13	H40	1.088019
C13	H39	1.093199
C13	H41	1.092594
C14	H42	1.089549
C14	H43	1.091516
C14	C15	1.503354
C15	C16	1.390813
C15	C17	1.389007
C16	H44	1.083041
C16	C18	1.387576
C17	H45	1.082790
C17	C19	1.387999
C18	C20	1.389172
C19	H46	1.082028
C19	C20	1.385625
C20	H47	1.082549
C21	C23	1.387755
C21	C22	1.390060
C22	H48	1.083283
C22	C24	1.386967
C23	H49	1.082724
C23	C25	1.388368
C24	H50	1.081890
C24	C26	1.388663
C25	C26	1.387916
C25	H51	1.082099
C26	H52	1.081673

Solvation input


CPCM Dielectric	-0.02935130Eh
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	-1117.85334919	Eh
Nuclear Repulsion	2360.47662168	Eh
Electronic Energy	-3478.32997087	Eh
One Electron Energy	-6210.96550747	Eh
Two Electron Energy	2732.63553660	Eh
Potential Energy	-2230.65591399	Eh
Kinetic Energy	1112.80256479	Eh
Virial Ratio	2.00453880
Dispersion correction	-0.028381783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.52787	17.07775	-0.45013
y	-20.86871	20.28766	-0.58105
z	-0.19887	1.37541	1.17654
μ [Debye]			3.52612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85334919	Eh
Final Single Point Energy	-1117.88173098
CPCM Dielectric	-0.0293513	Eh
Nuclear Repulsion	2360.47662168	Eh
Dispersion correction	-0.028381783	Eh

Report data

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