Phenothrin_RR_CONF47_water

Title:	Phenothrin_RR_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417198
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_CONF47_water
O	0.659826	-2.082927	-1.484716
O	0.159619	-2.800438	0.570541
O	2.690057	2.206475	0.502712
C	-2.800991	-2.571620	-0.439797
C	-2.434169	-1.359264	0.354066
C	-1.538019	-1.807583	-0.796922
C	-3.913350	-2.491915	-1.458360
C	-2.725474	-3.922049	0.230431
C	-3.163251	-0.081187	0.268925
C	-0.186959	-2.293363	-0.472879
C	-3.250586	0.842316	1.233652
C	-4.071751	2.080471	1.033467
C	-2.580385	0.750723	2.571657
C	2.044702	-2.353938	-1.245090
C	2.635302	-1.393282	-0.249978
C	2.377749	-0.031108	-0.376093
C	3.431495	-1.855621	0.788823
C	2.890200	0.854428	0.560841
C	3.968898	-0.954904	1.699003
C	3.693659	0.398348	1.600036
C	1.609660	2.736207	-0.160727
C	1.853624	3.821490	-0.989596
C	0.316093	2.263614	0.030311
C	0.792763	4.442051	-1.634387
C	-0.731839	2.882361	-0.635555
C	-0.501507	3.971009	-1.466994
H	-2.017298	-1.591452	1.327697
H	-1.600144	-1.224724	-1.708860
H	-4.885648	-2.574309	-0.968973
H	-3.832282	-3.315427	-2.169899
H	-3.904751	-1.566083	-2.031625
H	-2.463857	-4.700882	-0.488276
H	-3.702476	-4.174919	0.645801
H	-2.007116	-3.959080	1.045405
H	-3.684803	0.116416	-0.662597
H	-4.543042	2.109032	0.051341
H	-3.461247	2.980111	1.145321
H	-4.860431	2.149289	1.787824
H	-1.821022	-0.026495	2.631958
H	-3.312460	0.560372	3.361507
H	-2.100344	1.700081	2.819820
H	2.517059	-2.241431	-2.220504
H	2.189207	-3.386513	-0.922562
H	1.772918	0.328247	-1.199268
H	3.624683	-2.915863	0.892347
H	4.591098	-1.311898	2.509055
H	4.095823	1.099702	2.320051
H	2.866446	4.180059	-1.122869
H	0.119297	1.423491	0.685540
H	0.984932	5.290342	-2.277959
H	-1.737178	2.506795	-0.498463
H	-1.326550	4.447787	-1.978991

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	1.336092
O1	C14	1.431345
O2	C10	1.210771
O3	C18	1.368016
O3	C21	1.374054
C4	C5	1.494852
C4	C8	1.509492
C4	C6	1.518680
C4	C7	1.510353
C5	C9	1.473869
C5	H27	1.084274
C5	C6	1.526056
C6	H28	1.084073
C6	C10	1.471852
C7	H30	1.091344
C7	H31	1.088977
C7	H29	1.091628
C8	H32	1.091588
C8	H33	1.091333
C8	H34	1.087011
C9	C11	1.338351
C9	H35	1.085724
C11	C13	1.499272
C11	C12	1.499138
C12	H37	1.092968
C12	H36	1.089726
C12	H38	1.093529
C13	H41	1.092385
C13	H39	1.088272
C13	H40	1.093632
C14	C15	1.503967
C14	H43	1.091383
C14	H42	1.089592
C15	C17	1.388088
C15	C16	1.392033
C16	H44	1.082854
C16	C18	1.387309
C17	H45	1.082660
C17	C19	1.388712
C18	C20	1.390497
C19	H46	1.082017
C19	C20	1.384501
C20	H47	1.082615
C21	C23	1.390380
C21	C22	1.387221
C22	H48	1.082655
C22	C24	1.387904
C23	C25	1.387223
C23	H49	1.083448
C24	H50	1.081994
C24	C26	1.387457
C25	C26	1.389064
C25	H51	1.081920
C26	H52	1.081737

Solvation input


CPCM Dielectric	-0.02971387Eh
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	-1117.85629193	Eh
Nuclear Repulsion	2331.74534874	Eh
Electronic Energy	-3449.60164067	Eh
One Electron Energy	-6153.25840733	Eh
Two Electron Energy	2703.65676666	Eh
Potential Energy	-2230.65283732	Eh
Kinetic Energy	1112.79654539	Eh
Virial Ratio	2.00454687
Dispersion correction	-0.027196363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.68442	25.83735	-0.84707
y	-3.89839	4.16997	0.27158
z	2.66047	-3.59466	-0.93419
μ [Debye]			3.27882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85629193	Eh
Final Single Point Energy	-1117.88348829
CPCM Dielectric	-0.02971387	Eh
Nuclear Repulsion	2331.74534874	Eh
Dispersion correction	-0.027196363	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License