Phenothrin_RS_CONF109_water

Title:	Phenothrin_RS_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462336
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_CONF109_water
O	-1.297511	-0.461318	1.943899
O	-2.694030	1.140548	1.255585
O	3.000009	0.449908	-0.947307
C	-4.415091	-1.115513	0.000613
C	-3.302021	-0.913321	-0.967597
C	-2.996489	-1.126277	0.527167
C	-5.077539	-2.474620	0.000549
C	-5.383318	-0.003446	0.321450
C	-3.025655	0.384401	-1.626712
C	-2.363207	-0.023123	1.262510
C	-1.852320	0.682657	-2.191844
C	-1.616228	1.995395	-2.869913
C	-0.697837	-0.279917	-2.180595
C	-0.447936	0.519573	2.553812
C	0.390628	1.221896	1.523403
C	1.325950	0.489368	0.797909
C	0.226806	2.578113	1.268760
C	2.098072	1.122808	-0.164760
C	0.998610	3.198839	0.296512
C	1.938382	2.477902	-0.422630
C	3.747286	-0.577837	-0.429056
C	3.993982	-1.658292	-1.264832
C	4.296753	-0.528774	0.846598
C	4.797051	-2.698277	-0.818656
C	5.087326	-1.582254	1.283430
C	5.341548	-2.669539	0.457860
H	-3.029461	-1.785387	-1.556239
H	-2.599060	-2.103123	0.775624
H	-5.886850	-2.505288	-0.731281
H	-5.505599	-2.700180	0.979035
H	-4.374757	-3.270523	-0.248252
H	-6.222133	-0.046656	-0.375641
H	-4.959688	0.993940	0.258790
H	-5.788940	-0.129310	1.326619
H	-3.826030	1.116534	-1.663236
H	-1.294531	1.852657	-3.904662
H	-0.813418	2.546733	-2.371992
H	-2.506054	2.624572	-2.875020
H	-0.534541	-0.714526	-1.192819
H	0.230069	0.202442	-2.487794
H	-0.869160	-1.113240	-2.867090
H	0.178642	-0.050972	3.237776
H	-1.028392	1.229657	3.144310
H	1.445323	-0.570783	0.989210
H	-0.502954	3.148622	1.828534
H	0.870876	4.254356	0.096425
H	2.544390	2.958875	-1.179766
H	3.564639	-1.680328	-2.258487
H	4.116722	0.317305	1.497342
H	4.990008	-3.537575	-1.473854
H	5.512192	-1.545906	2.277983
H	5.961443	-3.485063	0.805512

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	1.338661
O1	C14	1.433848
O2	C10	1.209802
O3	C18	1.370644
O3	C21	1.372322
C4	C7	1.511955
C4	C6	1.513211
C4	C5	1.489039
C4	C8	1.509004
C5	H27	1.086870
C5	C6	1.540461
C5	C9	1.481517
C6	H28	1.083471
C6	C10	1.469260
C7	H30	1.091580
C7	H29	1.091559
C7	H31	1.090535
C8	H32	1.091519
C8	H33	1.085434
C8	H34	1.091208
C9	H35	1.085335
C9	C11	1.336056
C11	C12	1.496261
C11	C13	1.503165
C12	H37	1.093802
C12	H36	1.092963
C12	H38	1.089807
C13	H39	1.091445
C13	H41	1.093185
C13	H40	1.089978
C14	C15	1.502727
C14	H42	1.089003
C14	H43	1.090796
C15	C16	1.392037
C15	C17	1.389606
C16	C18	1.387137
C16	H44	1.083866
C17	H45	1.082302
C17	C19	1.387893
C18	C20	1.388624
C19	H46	1.081881
C19	C20	1.385672
C20	H47	1.082514
C21	C22	1.388079
C21	C23	1.389825
C22	C24	1.387646
C22	H48	1.082669
C23	C25	1.387677
C23	H49	1.082464
C24	C26	1.388091
C24	H50	1.082099
C25	H51	1.082113
C25	C26	1.388662
C26	H52	1.081763

Solvation input


CPCM Dielectric	-0.03068448Eh
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	-1117.85147815	Eh
Nuclear Repulsion	2324.12323994	Eh
Electronic Energy	-3441.97471808	Eh
One Electron Energy	-6138.58831284	Eh
Two Electron Energy	2696.61359476	Eh
Potential Energy	-2230.65297058	Eh
Kinetic Energy	1112.80149243	Eh
Virial Ratio	2.00453808
Dispersion correction	-0.028279928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.11711	19.64666	0.52954
y	-3.88762	2.77732	-1.11030
z	-7.89120	8.14569	0.25449
μ [Debye]			3.19292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85147815	Eh
Final Single Point Energy	-1117.87975808
CPCM Dielectric	-0.03068448	Eh
Nuclear Repulsion	2324.12323994	Eh
Dispersion correction	-0.028279928	Eh

Report data

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