Phenothrin_RS_CONF334_water

Title:	Phenothrin_RS_CONF334_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409944
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_RS_CONF334_water
O	-1.967740	1.828211	-1.399199
O	-1.611455	1.659915	0.797640
O	2.614060	-0.160328	-1.981904
C	-2.155683	-1.379710	-0.076221
C	-3.309040	-0.928254	0.768381
C	-2.833255	-0.050075	-0.379382
C	-2.421744	-2.481255	-1.072718
C	-0.753950	-1.417456	0.480261
C	-3.182785	-0.581084	2.197037
C	-2.090363	1.210163	-0.217203
C	-4.096884	-0.829400	3.142676
C	-3.839551	-0.445455	4.569328
C	-5.426018	-1.483589	2.918132
C	-1.100791	2.959460	-1.459302
C	0.342586	2.587522	-1.253460
C	0.833073	1.359346	-1.687909
C	1.204673	3.488714	-0.641317
C	2.169761	1.048694	-1.502207
C	2.546504	3.171352	-0.477633
C	3.041465	1.949365	-0.904009
C	3.300354	-1.001130	-1.143975
C	4.241320	-1.837300	-1.730469
C	3.048724	-1.066176	0.221552
C	4.935627	-2.743626	-0.942723
C	3.758371	-1.972571	0.997404
C	4.703326	-2.812792	0.424560
H	-4.242877	-1.416380	0.513145
H	-3.466131	-0.062276	-1.259500
H	-3.437702	-2.435889	-1.466093
H	-2.288802	-3.459152	-0.605593
H	-1.731907	-2.419913	-1.916635
H	-0.522138	-0.611356	1.172071
H	-0.024600	-1.377519	-0.331238
H	-0.595493	-2.357650	1.011960
H	-2.262876	-0.108408	2.517243
H	-4.623644	0.218415	4.942326
H	-2.882273	0.059279	4.695902
H	-3.847468	-1.323983	5.219817
H	-5.578428	-1.849075	1.906163
H	-6.238270	-0.790074	3.145303
H	-5.550081	-2.330557	3.596279
H	-1.407113	3.726725	-0.745587
H	-1.249100	3.365177	-2.460234
H	0.186465	0.633079	-2.165647
H	0.827667	4.439983	-0.286988
H	3.213848	3.880317	-0.005854
H	4.087375	1.703246	-0.770920
H	4.426071	-1.778289	-2.795624
H	2.308107	-0.425672	0.683588
H	5.668513	-3.393025	-1.403414
H	3.562376	-2.021577	2.060498
H	5.251057	-3.516304	1.036982

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	1.339453
O1	C14	1.426512
O2	C10	1.208940
O3	C18	1.374498
O3	C21	1.371157
C4	C8	1.508626
C4	C5	1.499132
C4	C7	1.509038
C4	C6	1.522807
C5	C9	1.475644
C5	H27	1.084188
C5	C6	1.521489
C6	C10	1.471866
C6	H28	1.084107
C7	H30	1.091862
C7	H29	1.090400
C7	H31	1.091711
C8	H32	1.087260
C8	H34	1.091685
C8	H33	1.091823
C9	H35	1.082676
C9	C11	1.338458
C11	C13	1.498326
C11	C12	1.499657
C12	H37	1.089568
C12	H36	1.093002
C12	H38	1.093165
C13	H39	1.086688
C13	H40	1.091935
C13	H41	1.092076
C14	H42	1.091750
C14	H43	1.090168
C14	C15	1.504675
C15	C16	1.392027
C15	C17	1.389266
C16	C18	1.384819
C16	H44	1.083420
C17	H45	1.082864
C17	C19	1.388532
C18	C20	1.388855
C19	H46	1.081922
C19	C20	1.385653
C20	H47	1.082689
C21	C23	1.390041
C21	C22	1.388731
C22	H48	1.082668
C22	C24	1.387095
C23	C25	1.388199
C23	H49	1.082699
C24	H50	1.082163
C24	C26	1.388600
C25	C26	1.388186
C25	H51	1.082120
C26	H52	1.081665

Solvation input


CPCM Dielectric	-0.03124334Eh
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	-1117.85302390	Eh
Nuclear Repulsion	2281.11855328	Eh
Electronic Energy	-3398.97157718	Eh
One Electron Energy	-6052.36026796	Eh
Two Electron Energy	2653.38869079	Eh
Potential Energy	-2230.65036743	Eh
Kinetic Energy	1112.79734353	Eh
Virial Ratio	2.00454322
Dispersion correction	-0.026134790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.09961	18.81570	-0.28390
y	-12.78438	12.39224	-0.39215
z	15.11170	-15.38507	-0.27337
μ [Debye]			1.41318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8530239	Eh
Final Single Point Energy	-1117.87915869
CPCM Dielectric	-0.03124334	Eh
Nuclear Repulsion	2281.11855328	Eh
Dispersion correction	-0.026134790	Eh

Report data

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