Phenothrin_RS_CONF70_water

Title:	Phenothrin_RS_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462453
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_CONF70_water
O	-1.327935	1.172242	-1.518337
O	-1.625982	1.534978	0.664793
O	3.584805	0.674564	-0.290234
C	-1.348205	-1.616463	0.696420
C	-2.818776	-1.354609	0.796533
C	-2.001430	-0.650253	-0.281973
C	-0.913578	-2.929924	0.094408
C	-0.401541	-1.117180	1.758440
C	-3.444339	-0.662753	1.939857
C	-1.657047	0.779777	-0.279203
C	-4.575868	-1.033078	2.552154
C	-5.096024	-0.250500	3.721567
C	-5.422616	-2.212724	2.181345
C	-0.815931	2.486772	-1.690796
C	0.623923	2.623355	-1.268626
C	1.417550	1.518665	-0.980376
C	1.170981	3.901586	-1.214919
C	2.752977	1.703490	-0.638327
C	2.505194	4.069684	-0.879113
C	3.305810	2.975822	-0.590242
C	3.288408	-0.619160	-0.650581
C	3.118566	-0.976118	-1.982062
C	3.231874	-1.571573	0.355215
C	2.879114	-2.305192	-2.299622
C	3.005214	-2.900505	0.022510
C	2.822202	-3.270837	-1.302308
H	-3.428890	-2.137891	0.361296
H	-2.137139	-1.051374	-1.279282
H	-0.854584	-3.702871	0.863287
H	0.074326	-2.839612	-0.361903
H	-1.606945	-3.275646	-0.673145
H	0.585592	-0.927367	1.331812
H	-0.282595	-1.885192	2.525000
H	-0.727873	-0.210161	2.259293
H	-2.937938	0.210586	2.330814
H	-4.471862	0.612486	3.952403
H	-5.152231	-0.875563	4.616686
H	-6.111566	0.107448	3.533412
H	-6.430602	-1.890435	1.908690
H	-5.537154	-2.879794	3.039250
H	-5.029563	-2.803417	1.357139
H	-1.436899	3.222937	-1.176219
H	-0.903884	2.682488	-2.759928
H	1.006578	0.518344	-1.022593
H	0.554234	4.763882	-1.436749
H	2.930035	5.064010	-0.839779
H	4.346755	3.105611	-0.323351
H	3.173241	-0.228377	-2.763508
H	3.369855	-1.277055	1.387761
H	2.743195	-2.586488	-3.335561
H	2.961938	-3.644905	0.806650
H	2.637598	-4.305707	-1.557669

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	1.421225
O1	C10	1.340819
O2	C10	1.209306
O3	C21	1.375290
O3	C18	1.368136
C4	C8	1.507761
C4	C7	1.508807
C4	C5	1.497054
C4	C6	1.522339
C5	C9	1.475528
C5	H27	1.084067
C5	C6	1.525565
C6	C10	1.470916
C6	H28	1.083485
C7	H29	1.091834
C7	H31	1.090605
C7	H30	1.091939
C8	H32	1.092004
C8	H33	1.091607
C8	H34	1.086292
C9	H35	1.082594
C9	C11	1.338808
C11	C13	1.498681
C11	C12	1.500172
C12	H36	1.089774
C12	H38	1.093094
C12	H37	1.093207
C13	H39	1.092816
C13	H40	1.092750
C13	H41	1.087531
C14	H43	1.090451
C14	H42	1.091938
C14	C15	1.506672
C15	C17	1.391413
C15	C16	1.390421
C16	H44	1.082276
C16	C18	1.390871
C17	C19	1.386054
C17	H45	1.083116
C18	C20	1.388080
C19	C20	1.385989
C19	H46	1.081999
C20	H47	1.082424
C21	C22	1.388923
C21	C23	1.386330
C22	C24	1.387306
C22	H48	1.082942
C23	C25	1.388570
C23	H49	1.082558
C24	C26	1.389368
C24	H50	1.082022
C25	H51	1.082072
C25	C26	1.387725
C26	H52	1.081778

Solvation input


CPCM Dielectric	-0.03104155Eh
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	-1117.85344591	Eh
Nuclear Repulsion	2312.38145082	Eh
Electronic Energy	-3430.23489672	Eh
One Electron Energy	-6114.70213014	Eh
Two Electron Energy	2684.46723342	Eh
Potential Energy	-2230.63780447	Eh
Kinetic Energy	1112.78435856	Eh
Virial Ratio	2.00455532
Dispersion correction	-0.027291726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.72858	21.25039	-0.47819
y	-14.95470	13.78001	-1.17469
z	12.26879	-13.28692	-1.01814
μ [Debye]			4.13398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85344591	Eh
Final Single Point Energy	-1117.88073763
CPCM Dielectric	-0.03104155	Eh
Nuclear Repulsion	2312.38145082	Eh
Dispersion correction	-0.027291726	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License