Phenothrin_RS_CONF77_water

Title:	Phenothrin_RS_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445867
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_CONF77_water
O	-1.099221	-0.007240	2.001285
O	-2.690012	1.217352	1.018013
O	3.630238	0.926240	-0.355988
C	-4.105793	-1.465846	0.370257
C	-3.094567	-1.292286	-0.707882
C	-2.670977	-1.166609	0.763642
C	-4.547184	-2.879195	0.672632
C	-5.213888	-0.460860	0.568803
C	-3.088733	-0.117746	-1.615119
C	-2.201636	0.135978	1.255981
C	-1.997850	0.387113	-2.196529
C	-2.070202	1.582455	-3.094959
C	-0.620934	-0.156454	-1.975917
C	-0.411636	1.181343	2.423494
C	0.450981	1.714546	1.314859
C	1.633681	1.048512	1.004944
C	0.078790	2.836887	0.582494
C	2.427591	1.501375	-0.039161
C	0.886005	3.285186	-0.454131
C	2.056384	2.617124	-0.777623
C	3.805582	-0.428837	-0.216042
C	2.862045	-1.342017	-0.669068
C	4.999642	-0.859651	0.341406
C	3.122851	-2.699018	-0.549932
C	5.252424	-2.220768	0.443139
C	4.314969	-3.145178	0.005090
H	-2.728468	-2.214450	-1.151690
H	-2.111929	-2.010417	1.150270
H	-4.903153	-2.965883	1.700801
H	-3.737424	-3.597149	0.537265
H	-5.365454	-3.172574	0.012355
H	-5.520364	-0.431356	1.615790
H	-6.083921	-0.766552	-0.015959
H	-4.960290	0.551267	0.268393
H	-4.045568	0.353370	-1.819749
H	-1.681985	1.355009	-4.090846
H	-1.452292	2.394527	-2.700924
H	-3.088217	1.955631	-3.204701
H	-0.601166	-1.043492	-1.346495
H	0.016220	0.600848	-1.512782
H	-0.148357	-0.409722	-2.927566
H	0.198638	0.861017	3.266596
H	-1.114279	1.933846	2.782121
H	1.932362	0.188283	1.592858
H	-0.833418	3.366243	0.824201
H	0.597938	4.158687	-1.023997
H	2.683165	2.962337	-1.589909
H	1.935602	-1.005919	-1.116640
H	5.726697	-0.136358	0.687283
H	2.387626	-3.410671	-0.901207
H	6.185772	-2.556038	0.875281
H	4.512161	-4.205098	0.092167

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	1.338398
O1	C14	1.436580
O2	C10	1.210169
O3	C18	1.370226
O3	C21	1.373523
C4	C5	1.488316
C4	C7	1.511229
C4	C6	1.517561
C4	C8	1.509070
C5	C9	1.484135
C5	H27	1.086913
C5	C6	1.536426
C6	H28	1.083526
C6	C10	1.469494
C7	H30	1.090639
C7	H29	1.091494
C7	H31	1.091606
C8	H32	1.091320
C8	H33	1.091949
C8	H34	1.085799
C9	C11	1.335270
C9	H35	1.085982
C11	C12	1.497082
C11	C13	1.496674
C12	H38	1.089797
C12	H37	1.093863
C12	H36	1.092811
C13	H39	1.087842
C13	H41	1.092296
C13	H40	1.092687
C14	H42	1.088974
C14	C15	1.502493
C14	H43	1.090221
C15	C16	1.392274
C15	C17	1.390875
C16	H44	1.083904
C16	C18	1.387636
C17	C19	1.388222
C17	H45	1.082018
C18	C20	1.388530
C19	C20	1.385908
C19	H46	1.082005
C20	H47	1.082513
C21	C22	1.389026
C21	C23	1.386408
C22	C24	1.386962
C22	H48	1.082395
C23	C25	1.388124
C23	H49	1.082309
C24	C26	1.388616
C24	H50	1.081850
C25	C26	1.387531
C25	H51	1.081800
C26	H52	1.081618

Solvation input


CPCM Dielectric	-0.02992889Eh
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	-1117.85332690	Eh
Nuclear Repulsion	2338.39342816	Eh
Electronic Energy	-3456.24675506	Eh
One Electron Energy	-6166.76069256	Eh
Two Electron Energy	2710.51393750	Eh
Potential Energy	-2230.66347547	Eh
Kinetic Energy	1112.81014858	Eh
Virial Ratio	2.00453193
Dispersion correction	-0.028905289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.65631	20.93381	0.27749
y	-7.01115	5.82730	-1.18385
z	-7.73702	7.86081	0.12378
μ [Debye]			3.10663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8533269	Eh
Final Single Point Energy	-1117.88223219
CPCM Dielectric	-0.02992889	Eh
Nuclear Repulsion	2338.39342816	Eh
Dispersion correction	-0.028905289	Eh

Report data

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