Phenothrin_RR_CONF146_water

Title:	Phenothrin_RR_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410441
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_CONF146_water
O	0.177218	-1.431672	1.624927
O	-0.224321	-2.390680	-0.353038
O	3.765282	1.838298	-0.229289
C	-2.369952	-0.075247	-0.529531
C	-3.044890	-1.366697	-0.178807
C	-1.840370	-0.910787	0.623586
C	-3.014819	1.232806	-0.140628
C	-1.615588	0.006304	-1.833672
C	-4.363682	-1.434971	0.480857
C	-0.573514	-1.656573	0.543685
C	-5.375788	-2.208336	0.076704
C	-6.674888	-2.238547	0.821696
C	-5.287882	-3.106682	-1.129136
C	1.459774	-2.060072	1.685765
C	2.443756	-1.448676	0.728810
C	2.605397	-0.067556	0.688491
C	3.220206	-2.259348	-0.090078
C	3.533879	0.487454	-0.180404
C	4.162792	-1.692644	-0.936649
C	4.318870	-0.316839	-0.995291
C	2.712212	2.715810	-0.162190
C	1.514910	2.484401	-0.828248
C	2.910841	3.887072	0.554821
C	0.509191	3.437748	-0.761892
C	1.900121	4.837029	0.602298
C	0.694695	4.615435	-0.049304
H	-2.833110	-2.173521	-0.873404
H	-2.051576	-0.502682	1.605756
H	-3.773052	1.516861	-0.872755
H	-2.268597	2.029611	-0.113146
H	-3.492175	1.197475	0.837567
H	-2.270195	0.417752	-2.604349
H	-1.264378	-0.959653	-2.188929
H	-0.753830	0.671543	-1.749191
H	-4.503500	-0.815301	1.361491
H	-6.667757	-1.582941	1.692295
H	-6.905344	-3.251234	1.163324
H	-7.504061	-1.937068	0.176498
H	-6.265124	-3.514295	-1.387171
H	-4.624594	-3.956967	-0.954095
H	-4.910870	-2.583918	-2.009206
H	1.372547	-3.135078	1.518774
H	1.786484	-1.910725	2.714458
H	2.014301	0.569610	1.335836
H	3.089259	-3.333820	-0.063701
H	4.768784	-2.325068	-1.571860
H	5.042476	0.132358	-1.663439
H	1.363832	1.575242	-1.396688
H	3.850433	4.054188	1.066188
H	-0.424234	3.257655	-1.279812
H	2.057050	5.751210	1.159707
H	-0.093296	5.355265	-0.005147

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	1.429524
O1	C10	1.335389
O2	C10	1.210356
O3	C18	1.371392
O3	C21	1.372402
C4	C7	1.509338
C4	C8	1.508807
C4	C6	1.519297
C4	C5	1.498797
C5	H27	1.085486
C5	C9	1.476154
C5	C6	1.517418
C6	H28	1.084350
C6	C10	1.472245
C7	H30	1.092017
C7	H31	1.089028
C7	H29	1.091611
C8	H33	1.087487
C8	H34	1.091928
C8	H32	1.091670
C9	C11	1.336335
C9	H35	1.085844
C11	C12	1.497861
C11	C13	1.506255
C12	H36	1.089868
C12	H38	1.093022
C12	H37	1.093323
C13	H40	1.092509
C13	H41	1.090845
C13	H39	1.089831
C14	C15	1.502594
C14	H43	1.089612
C14	H42	1.091390
C15	C16	1.391131
C15	C17	1.389475
C16	C18	1.387477
C16	H44	1.083711
C17	C19	1.387914
C17	H45	1.082743
C18	C20	1.388214
C19	C20	1.385871
C19	H46	1.081979
C20	H47	1.082500
C21	C22	1.389502
C21	C23	1.387592
C22	C24	1.387352
C22	H48	1.082829
C23	H49	1.082708
C23	C25	1.387886
C24	C26	1.388935
C24	H50	1.082570
C25	H51	1.082155
C25	C26	1.388071
C26	H52	1.081771

Solvation input


CPCM Dielectric	-0.03116368Eh
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	-1117.85568166	Eh
Nuclear Repulsion	2268.82971004	Eh
Electronic Energy	-3386.68539170	Eh
One Electron Energy	-6027.32688684	Eh
Two Electron Energy	2640.64149514	Eh
Potential Energy	-2230.65387646	Eh
Kinetic Energy	1112.79819480	Eh
Virial Ratio	2.00454484
Dispersion correction	-0.025693292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.87387	31.93626	-0.93760
y	-4.94518	5.35567	0.41049
z	-3.86176	4.47847	0.61671
μ [Debye]			3.03735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85568166	Eh
Final Single Point Energy	-1117.88137496
CPCM Dielectric	-0.03116368	Eh
Nuclear Repulsion	2268.82971004	Eh
Dispersion correction	-0.025693292	Eh

Report data

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