Phenothrin_RS_CONF239_water

Title:	Phenothrin_RS_CONF239_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462382
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_CONF239_water
O	-2.390362	1.834223	-1.441838
O	-1.731914	-0.294853	-1.561906
O	3.280856	0.478655	-1.281234
C	-4.386934	-1.059204	-0.188642
C	-3.552491	-0.542712	0.933175
C	-3.720572	0.288028	-0.353200
C	-5.885761	-0.980330	-0.004832
C	-3.970740	-2.267623	-0.991832
C	-2.240232	-1.117558	1.311894
C	-2.529910	0.529539	-1.178178
C	-1.397296	-0.541043	2.174309
C	-0.110174	-1.194912	2.571781
C	-1.674082	0.779914	2.828327
C	-1.183516	2.243220	-2.094841
C	0.012753	2.077007	-1.199670
C	1.107408	1.335127	-1.626270
C	0.022841	2.644837	0.070821
C	2.204021	1.178643	-0.793524
C	1.122582	2.472161	0.898858
C	2.222116	1.740044	0.475680
C	3.824524	-0.518570	-0.509860
C	5.200459	-0.687452	-0.571500
C	3.038658	-1.362267	0.266287
C	5.794225	-1.712468	0.151535
C	3.648078	-2.376566	0.991075
C	5.024313	-2.555943	0.940988
H	-4.110526	-0.112929	1.759371
H	-4.370280	1.149635	-0.255170
H	-6.393583	-0.921008	-0.969052
H	-6.179699	-0.108547	0.580982
H	-6.255478	-1.867829	0.511714
H	-4.403641	-3.162087	-0.540476
H	-2.897810	-2.420894	-1.052312
H	-4.354318	-2.199051	-2.010967
H	-1.968046	-2.078937	0.888563
H	0.742931	-0.563899	2.307398
H	0.026372	-2.167495	2.098691
H	-0.062794	-1.335886	3.654937
H	-0.753174	1.349494	2.965060
H	-2.099483	0.637007	3.826097
H	-2.367645	1.400400	2.262106
H	-1.345932	3.294381	-2.330737
H	-1.049629	1.708007	-3.036715
H	1.105905	0.872605	-2.606135
H	-0.824216	3.222853	0.418728
H	1.130282	2.918527	1.884456
H	3.079652	1.615497	1.124606
H	5.799381	-0.024444	-1.182926
H	1.963084	-1.242339	0.303579
H	6.867359	-1.843069	0.102531
H	3.035978	-3.032744	1.596355
H	5.492130	-3.348281	1.509711

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	1.338354
O1	C14	1.431841
O2	C10	1.209821
O3	C21	1.372971
O3	C18	1.373833
C4	C7	1.512114
C4	C5	1.490481
C4	C8	1.509506
C4	C6	1.512003
C5	H27	1.085687
C5	C9	1.481857
C5	C6	1.540500
C6	H28	1.083558
C6	C10	1.468534
C7	H31	1.091405
C7	H29	1.091386
C7	H30	1.090680
C8	H33	1.085508
C8	H34	1.091087
C8	H32	1.091417
C9	C11	1.336664
C9	H35	1.085147
C11	C13	1.499759
C11	C12	1.497402
C12	H36	1.093556
C12	H37	1.090127
C12	H38	1.093319
C13	H39	1.091416
C13	H40	1.094045
C13	H41	1.089329
C14	H42	1.089479
C14	H43	1.091561
C14	C15	1.503335
C15	C16	1.389476
C15	C17	1.391647
C16	C18	1.385826
C16	H44	1.083542
C17	C19	1.387405
C17	H45	1.082888
C18	C20	1.387940
C19	H46	1.081991
C19	C20	1.387101
C20	H47	1.082583
C21	C22	1.387630
C21	C23	1.389897
C22	C24	1.387802
C22	H48	1.082649
C23	C25	1.387628
C23	H49	1.082882
C24	H50	1.082162
C24	C26	1.388327
C25	H51	1.082405
C25	C26	1.388779
C26	H52	1.081711

Solvation input


CPCM Dielectric	-0.03194339Eh
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	-1117.85240585	Eh
Nuclear Repulsion	2329.63674673	Eh
Electronic Energy	-3447.48915258	Eh
One Electron Energy	-6149.75724387	Eh
Two Electron Energy	2702.26809129	Eh
Potential Energy	-2230.65956355	Eh
Kinetic Energy	1112.80715770	Eh
Virial Ratio	2.00453380
Dispersion correction	-0.028720018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.75185	17.95847	-0.79338
y	-8.02753	8.69517	0.66764
z	13.26702	-12.01487	1.25214
μ [Debye]			4.13232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85240585	Eh
Final Single Point Energy	-1117.88112586
CPCM Dielectric	-0.03194339	Eh
Nuclear Repulsion	2329.63674673	Eh
Dispersion correction	-0.028720018	Eh

Report data

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