Phenothrin_RR_CONF16_water

Title:	Phenothrin_RR_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417254
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_CONF16_water
O	0.410555	-2.392247	-1.140532
O	0.239429	-2.219084	1.080914
O	2.646845	2.086766	-0.256541
C	-2.838233	-2.269779	0.546953
C	-2.405974	-0.841839	0.594316
C	-1.670018	-1.808084	-0.311952
C	-4.083329	-2.622848	-0.231470
C	-2.626569	-3.148822	1.753628
C	-3.258874	0.244571	0.050477
C	-0.272098	-2.156426	-0.014304
C	-2.974463	1.096340	-0.938342
C	-3.960860	2.143873	-1.357724
C	-1.692497	1.113583	-1.711699
C	1.794006	-2.711294	-1.029181
C	2.644402	-1.565886	-0.549483
C	2.221936	-0.247604	-0.648123
C	3.903279	-1.843779	-0.023787
C	3.036179	0.772384	-0.174785
C	4.724945	-0.812417	0.401911
C	4.291324	0.504915	0.345973
C	1.415988	2.474498	0.205840
C	0.911423	3.658489	-0.317725
C	0.708728	1.775448	1.178306
C	-0.306519	4.144373	0.134582
C	-0.513372	2.271063	1.612679
C	-1.028839	3.452308	1.097466
H	-1.856675	-0.578563	1.497058
H	-1.892306	-1.733283	-1.369711
H	-4.972368	-2.502813	0.391009
H	-4.047834	-3.663835	-0.557900
H	-4.209804	-2.000182	-1.117035
H	-1.802330	-2.825257	2.383788
H	-2.444890	-4.184682	1.460651
H	-3.528294	-3.137906	2.368647
H	-4.220772	0.351991	0.546409
H	-4.188182	2.061632	-2.423553
H	-3.546885	3.144497	-1.206682
H	-4.897987	2.076503	-0.805937
H	-1.310812	2.134193	-1.785605
H	-1.856610	0.772405	-2.737680
H	-0.911517	0.497825	-1.274447
H	2.090173	-3.002310	-2.037673
H	1.936676	-3.581785	-0.384695
H	1.259403	-0.001447	-1.078923
H	4.239156	-2.870295	0.056600
H	5.703651	-1.034765	0.805800
H	4.917659	1.311704	0.703452
H	1.472022	4.195607	-1.072246
H	1.089726	0.854258	1.599530
H	-0.694024	5.066903	-0.277368
H	-1.063382	1.721727	2.365865
H	-1.982798	3.828686	1.441495

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	1.424123
O1	C10	1.337915
O2	C10	1.210408
O3	C21	1.370818
O3	C18	1.373268
C4	C5	1.492683
C4	C8	1.507840
C4	C6	1.521712
C4	C7	1.510253
C5	C9	1.484414
C5	H27	1.089030
C5	C6	1.515448
C6	H28	1.083449
C6	C10	1.471094
C7	H30	1.091545
C7	H29	1.091915
C7	H31	1.089924
C8	H34	1.091547
C8	H33	1.091718
C8	H32	1.086815
C9	C11	1.335726
C9	H35	1.087536
C11	C12	1.498728
C11	C13	1.497269
C12	H37	1.093361
C12	H36	1.092900
C12	H38	1.089594
C13	H41	1.086406
C13	H40	1.093605
C13	H39	1.092149
C14	H42	1.090624
C14	H43	1.092461
C14	C15	1.505072
C15	C17	1.392247
C15	C16	1.387831
C16	H44	1.082890
C16	C18	1.388314
C17	H45	1.083056
C17	C19	1.385663
C18	C20	1.384961
C19	H46	1.081864
C19	C20	1.387991
C20	H47	1.082125
C21	C23	1.390891
C21	C22	1.389439
C22	H48	1.082621
C22	C24	1.387100
C23	H49	1.082211
C23	C25	1.388468
C24	H50	1.082093
C24	C26	1.388469
C25	C26	1.387981
C25	H51	1.082391
C26	H52	1.081690

Solvation input


CPCM Dielectric	-0.02952595Eh
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	-1117.85502793	Eh
Nuclear Repulsion	2392.15697659	Eh
Electronic Energy	-3510.01200452	Eh
One Electron Energy	-6274.25830625	Eh
Two Electron Energy	2764.24630173	Eh
Potential Energy	-2230.65607477	Eh
Kinetic Energy	1112.80104684	Eh
Virial Ratio	2.00454168
Dispersion correction	-0.031341648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.16051	24.37934	-0.78117
y	-2.94508	2.54608	-0.39900
z	-2.34350	1.44230	-0.90120
μ [Debye]			3.19659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85502793	Eh
Final Single Point Energy	-1117.88636958
CPCM Dielectric	-0.02952595	Eh
Nuclear Repulsion	2392.15697659	Eh
Dispersion correction	-0.031341648	Eh

Report data

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