Phenothrin_RR_CONF41_water

Title:	Phenothrin_RR_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417201
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_CONF41_water
O	0.651741	-2.113141	-1.463216
O	0.179805	-2.729452	0.632170
O	2.691599	2.180711	0.444298
C	-2.784973	-2.571127	-0.401569
C	-2.447680	-1.345081	0.383222
C	-1.531244	-1.787662	-0.753090
C	-3.879803	-2.525983	-1.440447
C	-2.695432	-3.910536	0.288434
C	-3.204707	-0.083362	0.279070
C	-0.178173	-2.265251	-0.427053
C	-3.230688	0.899955	1.186459
C	-4.079805	2.116377	0.970669
C	-2.441233	0.915016	2.459578
C	2.039019	-2.394695	-1.244381
C	2.653129	-1.425189	-0.273218
C	2.400319	-0.064673	-0.418304
C	3.448378	-1.875419	0.771612
C	2.901947	0.830469	0.514840
C	3.983449	-0.964343	1.672495
C	3.702203	0.387202	1.561439
C	1.585438	2.701973	-0.180055
C	1.782614	3.857918	-0.922440
C	0.313638	2.157217	-0.039958
C	0.699372	4.475059	-1.531344
C	-0.756416	2.775704	-0.670956
C	-0.572840	3.933275	-1.415441
H	-2.037648	-1.559430	1.364190
H	-1.597767	-1.216980	-1.672249
H	-3.885511	-1.601742	-2.016428
H	-4.859534	-2.635661	-0.971673
H	-3.758711	-3.347864	-2.148342
H	-1.978667	-3.927369	1.105880
H	-2.424903	-4.698698	-0.416603
H	-3.670653	-4.166271	0.706723
H	-3.802923	0.048442	-0.617229
H	-4.805168	2.234690	1.780033
H	-4.629019	2.073784	0.030369
H	-3.471474	3.024695	0.968388
H	-1.752871	0.079155	2.563147
H	-3.105321	0.912065	3.327653
H	-1.855451	1.835255	2.526026
H	2.492989	-2.300960	-2.230685
H	2.178606	-3.424387	-0.909743
H	1.799990	0.285068	-1.248719
H	3.639680	-2.934549	0.889174
H	4.604343	-1.311773	2.487651
H	4.096860	1.095428	2.278704
H	2.777790	4.273559	-1.016992
H	0.147988	1.258334	0.541849
H	0.856671	5.378985	-2.104843
H	-1.742141	2.339962	-0.576683
H	-1.415762	4.407983	-1.899400

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	1.336237
O1	C14	1.432376
O2	C10	1.210613
O3	C18	1.368348
O3	C21	1.372998
C4	C5	1.494273
C4	C8	1.509350
C4	C6	1.519612
C4	C7	1.509953
C5	C9	1.475084
C5	H27	1.084606
C5	C6	1.525430
C6	H28	1.083954
C6	C10	1.471459
C7	H31	1.091452
C7	H29	1.089040
C7	H30	1.091628
C8	H33	1.091541
C8	H34	1.091523
C8	H32	1.087315
C9	C11	1.338261
C9	H35	1.085627
C11	C13	1.498098
C11	C12	1.499082
C12	H38	1.093212
C12	H37	1.089777
C12	H36	1.093261
C13	H41	1.092884
C13	H39	1.087765
C13	H40	1.092967
C14	C15	1.503406
C14	H43	1.091665
C14	H42	1.089803
C15	C17	1.388091
C15	C16	1.391390
C16	H44	1.082729
C16	C18	1.386963
C17	H45	1.082670
C17	C19	1.388507
C18	C20	1.390059
C19	H46	1.081987
C19	C20	1.384957
C20	H47	1.082500
C21	C23	1.390633
C21	C22	1.387884
C22	H48	1.082623
C22	C24	1.387458
C23	C25	1.387696
C23	H49	1.083480
C24	H50	1.082001
C24	C26	1.387619
C25	C26	1.388499
C25	H51	1.081856
C26	H52	1.081703

Solvation input


CPCM Dielectric	-0.02954881Eh
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	-1117.85579208	Eh
Nuclear Repulsion	2339.88247597	Eh
Electronic Energy	-3457.73826805	Eh
One Electron Energy	-6169.46964348	Eh
Two Electron Energy	2711.73137543	Eh
Potential Energy	-2230.65875709	Eh
Kinetic Energy	1112.80296501	Eh
Virial Ratio	2.00454063
Dispersion correction	-0.027695704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.43074	25.60342	-0.82732
y	-3.64912	3.84038	0.19126
z	2.49441	-3.43960	-0.94519
μ [Debye]			3.22960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85579208	Eh
Final Single Point Energy	-1117.88348778
CPCM Dielectric	-0.02954881	Eh
Nuclear Repulsion	2339.88247597	Eh
Dispersion correction	-0.027695704	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License