Phenothrin_RS_CONF24_water

Title:	Phenothrin_RS_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405838
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_RS_CONF24_water
O	-2.172777	1.386379	-0.460283
O	-1.709336	1.730277	1.690190
O	2.806997	0.604868	-0.810466
C	-3.578870	-1.192781	0.322949
C	-2.144239	-1.600162	0.211615
C	-2.536499	-0.385375	1.071494
C	-4.454122	-2.042634	1.215340
C	-4.337673	-0.646578	-0.862283
C	-1.364062	-1.490091	-1.033165
C	-2.107382	0.997688	0.808872
C	-0.329759	-2.265938	-1.381477
C	0.377425	-2.042267	-2.684607
C	0.223287	-3.394118	-0.566153
C	-1.650803	2.671679	-0.791657
C	-0.155525	2.745985	-0.646497
C	0.637251	1.615168	-0.798703
C	0.447219	3.972821	-0.387217
C	2.011219	1.716089	-0.648401
C	1.825849	4.064450	-0.272456
C	2.620345	2.931733	-0.386434
C	2.778700	-0.402202	0.115687
C	2.013554	-0.376529	1.276193
C	3.604460	-1.488784	-0.157462
C	2.090055	-1.447165	2.160219
C	3.671207	-2.543815	0.737425
C	2.915064	-2.530924	1.903180
H	-1.872398	-2.442329	0.837534
H	-2.500349	-0.586510	2.135635
H	-5.301283	-1.466632	1.592400
H	-3.905617	-2.431078	2.074101
H	-4.850845	-2.894487	0.660051
H	-4.851813	-1.469970	-1.361557
H	-3.724172	-0.152708	-1.609373
H	-5.100597	0.062077	-0.535979
H	-1.663451	-0.728485	-1.743193
H	1.416079	-1.744517	-2.513967
H	-0.099363	-1.268479	-3.285878
H	0.413775	-2.958987	-3.278726
H	-0.145373	-3.430146	0.455650
H	1.311382	-3.336097	-0.524400
H	-0.013264	-4.351039	-1.037037
H	-2.134762	3.451815	-0.200810
H	-1.939964	2.822811	-1.831690
H	0.201238	0.646833	-1.016389
H	-0.164246	4.858894	-0.268098
H	2.286903	5.022346	-0.071676
H	3.695174	2.993541	-0.276356
H	1.362967	0.455484	1.510154
H	4.194450	-1.499219	-1.065227
H	1.493922	-1.422167	3.063054
H	4.317279	-3.383167	0.516657
H	2.966440	-3.357449	2.598905

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	1.426275
O1	C10	1.328951
O2	C10	1.213198
O3	C18	1.376350
O3	C21	1.368485
C4	C8	1.509601
C4	C7	1.511515
C4	C5	1.495500
C4	C6	1.516167
C5	C9	1.473183
C5	H27	1.083936
C5	C6	1.539145
C6	H28	1.083586
C6	C10	1.471725
C7	H30	1.090512
C7	H29	1.091620
C7	H31	1.091507
C8	H34	1.091201
C8	H33	1.085557
C8	H32	1.091599
C9	C11	1.339045
C9	H35	1.083428
C11	C12	1.499428
C11	C13	1.497799
C12	H38	1.093012
C12	H36	1.093881
C12	H37	1.089771
C13	H41	1.092422
C13	H40	1.090440
C13	H39	1.086871
C14	H43	1.090011
C14	C15	1.504144
C14	H42	1.091755
C15	C16	1.389391
C15	C17	1.391277
C16	C18	1.385844
C16	H44	1.084051
C17	C19	1.386429
C17	H45	1.083145
C18	C20	1.384721
C19	H46	1.081873
C19	C20	1.388259
C20	H47	1.082218
C21	C22	1.390281
C21	C23	1.391816
C22	H48	1.081779
C22	C24	1.390545
C23	C25	1.385052
C23	H49	1.082698
C24	H50	1.082179
C24	C26	1.386089
C25	H51	1.081970
C25	C26	1.389569
C26	H52	1.081580

Solvation input


CPCM Dielectric	-0.03107577Eh
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	-1117.85158550	Eh
Nuclear Repulsion	2407.68188587	Eh
Electronic Energy	-3525.53347137	Eh
One Electron Energy	-6305.25925374	Eh
Two Electron Energy	2779.72578237	Eh
Potential Energy	-2230.66272552	Eh
Kinetic Energy	1112.81114002	Eh
Virial Ratio	2.00452947
Dispersion correction	-0.031217108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.63582	12.89370	-0.74211
y	-17.62324	16.94299	-0.68025
z	-4.28951	3.50385	-0.78566
μ [Debye]			3.24588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8515855	Eh
Final Single Point Energy	-1117.88280261
CPCM Dielectric	-0.03107577	Eh
Nuclear Repulsion	2407.68188587	Eh
Dispersion correction	-0.031217108	Eh

Report data

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