Phenothrin_RR_CONF106_water

Title:	Phenothrin_RR_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417275
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_CONF106_water
O	0.338973	-1.961796	-1.533797
O	0.122709	-3.034482	0.413617
O	2.004744	2.089949	1.134188
C	-2.949659	-2.998925	-0.310504
C	-2.632899	-1.874934	0.609110
C	-1.795942	-2.064994	-0.647875
C	-4.143043	-2.881161	-1.227895
C	-2.690363	-4.414043	0.142800
C	-3.485640	-0.667241	0.746400
C	-0.379228	-2.427024	-0.505965
C	-3.022015	0.548672	1.047529
C	-3.938547	1.723940	1.191408
C	-1.568097	0.849128	1.244669
C	1.757083	-2.101139	-1.460371
C	2.367804	-1.232659	-0.394230
C	1.876882	0.048561	-0.161218
C	3.451967	-1.701112	0.338706
C	2.479190	0.848065	0.801191
C	4.047416	-0.889832	1.293703
C	3.567296	0.388210	1.530615
C	1.501091	2.943055	0.186868
C	1.995306	3.010465	-1.110123
C	0.491243	3.800689	0.604313
C	1.449430	3.930605	-1.994611
C	-0.036989	4.721212	-0.288212
C	0.432778	4.786197	-1.593066
H	-2.112013	-2.175286	1.515363
H	-1.998431	-1.373426	-1.457338
H	-4.292748	-1.865761	-1.594881
H	-5.055024	-3.188360	-0.711987
H	-4.019824	-3.531326	-2.095691
H	-2.434414	-5.055949	-0.702311
H	-3.595202	-4.818736	0.599847
H	-1.893836	-4.489310	0.879277
H	-4.555733	-0.798993	0.613673
H	-4.979302	1.458993	1.006686
H	-3.660974	2.519328	0.494868
H	-3.870400	2.154716	2.193412
H	-1.406262	1.370302	2.191205
H	-1.212188	1.521183	0.459383
H	-0.936467	-0.037270	1.239239
H	2.112826	-1.796018	-2.444900
H	2.040128	-3.146168	-1.317690
H	1.021283	0.414000	-0.716010
H	3.824513	-2.703549	0.169884
H	4.889110	-1.257153	1.865670
H	4.024147	1.022992	2.278847
H	2.794215	2.358248	-1.438128
H	0.121059	3.742575	1.619767
H	1.828379	3.975045	-3.007131
H	-0.825210	5.385722	0.040403
H	0.012223	5.498330	-2.290012

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	1.426830
O1	C10	1.337419
O2	C10	1.211023
O3	C21	1.370719
O3	C18	1.370497
C4	C5	1.486399
C4	C8	1.508402
C4	C6	1.522205
C4	C7	1.509848
C5	H27	1.087579
C5	C6	1.522048
C5	C9	1.484769
C6	H28	1.083743
C6	C10	1.469110
C7	H31	1.091315
C7	H29	1.090013
C7	H30	1.091898
C8	H33	1.091514
C8	H34	1.087437
C8	H32	1.091680
C9	C11	1.335691
C9	H35	1.086312
C11	C13	1.497670
C11	C12	1.497327
C12	H38	1.092806
C12	H36	1.089720
C12	H37	1.093095
C13	H39	1.092586
C13	H41	1.088433
C13	H40	1.093162
C14	H43	1.092043
C14	C15	1.504624
C14	H42	1.090389
C15	C16	1.391698
C15	C17	1.389983
C16	H44	1.083231
C16	C18	1.388601
C17	H45	1.082669
C17	C19	1.387355
C18	C20	1.388345
C19	C20	1.385653
C19	H46	1.081906
C20	H47	1.082364
C21	C23	1.389097
C21	C22	1.389596
C22	H48	1.082234
C22	C24	1.388149
C23	C25	1.386720
C23	H49	1.082386
C24	H50	1.082023
C24	C26	1.388113
C25	C26	1.388362
C25	H51	1.082060
C26	H52	1.081542

Solvation input


CPCM Dielectric	-0.03012521Eh
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	-1117.85502845	Eh
Nuclear Repulsion	2321.23722227	Eh
Electronic Energy	-3439.09225072	Eh
One Electron Energy	-6132.29220130	Eh
Two Electron Energy	2693.19995058	Eh
Potential Energy	-2230.66052813	Eh
Kinetic Energy	1112.80549968	Eh
Virial Ratio	2.00453766
Dispersion correction	-0.027577790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.67485	22.26373	-0.41112
y	-4.61996	5.20038	0.58042
z	-0.57980	-0.66769	-1.24748
μ [Debye]			3.65004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85502845	Eh
Final Single Point Energy	-1117.88260624
CPCM Dielectric	-0.03012521	Eh
Nuclear Repulsion	2321.23722227	Eh
Dispersion correction	-0.027577790	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License