Phenothrin_RR_CONF125_water

Title:	Phenothrin_RR_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410447
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_CONF125_water
O	0.653101	-2.763374	-0.030448
O	-0.132645	-1.269628	1.440736
O	3.018977	2.189010	0.087312
C	-2.924730	-2.269155	0.437971
C	-2.561352	-1.007851	-0.280694
C	-1.572953	-2.166185	-0.245355
C	-3.901957	-3.231991	-0.193044
C	-3.032745	-2.232589	1.942711
C	-3.142339	-0.613508	-1.578186
C	-0.309316	-2.001135	0.492193
C	-3.525048	0.617602	-1.932805
C	-4.058872	0.889861	-3.306948
C	-3.451024	1.823595	-1.045369
C	2.001916	-2.602540	0.447035
C	2.645601	-1.444984	-0.259896
C	2.605096	-0.175585	0.302998
C	3.212419	-1.621630	-1.519112
C	3.070593	0.915318	-0.417880
C	3.721845	-0.531311	-2.208522
C	3.637763	0.745676	-1.672340
C	1.940020	2.558618	0.855726
C	0.638426	2.203467	0.518374
C	2.194515	3.345203	1.969507
C	-0.407647	2.629927	1.322758
C	1.135145	3.778808	2.755365
C	-0.167126	3.416436	2.442118
H	-2.291466	-0.190315	0.379674
H	-1.483030	-2.739099	-1.161363
H	-4.927280	-2.901737	-0.017332
H	-3.794531	-4.224531	0.247883
H	-3.764801	-3.335514	-1.268266
H	-2.443039	-1.441608	2.397502
H	-2.723831	-3.182872	2.381947
H	-4.073044	-2.065566	2.226569
H	-3.241460	-1.403383	-2.317062
H	-5.085177	1.263177	-3.261420
H	-4.048871	0.002194	-3.938844
H	-3.471967	1.665787	-3.805487
H	-4.371333	2.406075	-1.117170
H	-2.641693	2.487557	-1.359080
H	-3.297400	1.585254	0.004439
H	2.498036	-3.538520	0.197646
H	2.021312	-2.483898	1.530249
H	2.193924	-0.039840	1.294362
H	3.255489	-2.610452	-1.958526
H	4.170998	-0.669475	-3.183165
H	4.008621	1.602198	-2.220788
H	0.434721	1.598942	-0.356683
H	3.213041	3.615459	2.218084
H	-1.419820	2.347491	1.064987
H	1.335288	4.393697	3.623009
H	-0.989845	3.745820	3.062380

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	1.439847
O1	C10	1.334319
O2	C10	1.210805
O3	C21	1.375216
O3	C18	1.371195
C4	C8	1.509055
C4	C5	1.496466
C4	C7	1.510035
C4	C6	1.518169
C5	C9	1.475309
C5	C6	1.523128
C5	H27	1.085030
C6	H28	1.084153
C6	C10	1.472412
C7	H29	1.091435
C7	H31	1.088867
C7	H30	1.091372
C8	H34	1.091189
C8	H32	1.086388
C8	H33	1.091510
C9	C11	1.337106
C9	H35	1.086124
C11	C12	1.499120
C11	C13	1.499147
C12	H36	1.093041
C12	H37	1.089654
C12	H38	1.093188
C13	H39	1.091516
C13	H41	1.087430
C13	H40	1.092830
C14	H42	1.088296
C14	H43	1.089865
C14	C15	1.501339
C15	C17	1.392161
C15	C16	1.389195
C16	H44	1.081800
C16	C18	1.387956
C17	H45	1.082917
C17	C19	1.386938
C18	C20	1.387130
C19	H46	1.082015
C19	C20	1.387536
C20	H47	1.082571
C21	C23	1.387080
C21	C22	1.390714
C22	C24	1.386784
C22	H48	1.082899
C23	H49	1.082693
C23	C25	1.388471
C24	C26	1.389033
C24	H50	1.081994
C25	H51	1.082105
C25	C26	1.387569
C26	H52	1.081705

Solvation input


CPCM Dielectric	-0.02997975Eh
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	-1117.85518598	Eh
Nuclear Repulsion	2312.82026322	Eh
Electronic Energy	-3430.67544919	Eh
One Electron Energy	-6115.76229538	Eh
Two Electron Energy	2685.08684618	Eh
Potential Energy	-2230.66629996	Eh
Kinetic Energy	1112.81111398	Eh
Virial Ratio	2.00453273
Dispersion correction	-0.026278274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.86037	28.15913	-0.70124
y	-4.07425	3.36857	-0.70568
z	-5.29728	4.55041	-0.74688
μ [Debye]			3.16201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85518598	Eh
Final Single Point Energy	-1117.88146425
CPCM Dielectric	-0.02997975	Eh
Nuclear Repulsion	2312.82026322	Eh
Dispersion correction	-0.026278274	Eh

Report data

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