Phenothrin_RR_CONF12_water

Title:	Phenothrin_RR_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417268
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_CONF12_water
O	0.744820	-2.591892	-1.066103
O	0.232814	-2.157169	1.066799
O	2.709228	2.004053	-0.447096
C	-2.721551	-2.134670	-0.034648
C	-2.210041	-0.730900	0.037676
C	-1.384819	-1.785127	-0.667479
C	-3.830188	-2.449219	-1.007717
C	-2.790465	-2.948082	1.232975
C	-2.788466	0.378146	-0.760221
C	-0.089571	-2.190874	-0.098786
C	-3.664540	1.272223	-0.295352
C	-4.156202	2.396411	-1.153938
C	-4.206965	1.247796	1.100353
C	2.090642	-2.880851	-0.712843
C	2.886329	-1.651400	-0.360131
C	2.412267	-0.371401	-0.606747
C	4.144182	-1.815270	0.216441
C	3.170167	0.728527	-0.226052
C	4.908914	-0.709341	0.548799
C	4.420821	0.575416	0.346412
C	1.455771	2.349351	-0.006899
C	0.814155	3.368668	-0.698804
C	0.856307	1.761637	1.101838
C	-0.427513	3.812467	-0.267887
C	-0.390063	2.212220	1.515272
C	-1.036065	3.238033	0.839446
H	-1.828391	-0.450566	1.015953
H	-1.395764	-1.743269	-1.751110
H	-3.829846	-3.510185	-1.262962
H	-3.745304	-1.883875	-1.934989
H	-4.800394	-2.216082	-0.564816
H	-2.077653	-2.625156	1.987812
H	-2.618608	-4.007363	1.033238
H	-3.787432	-2.854770	1.667588
H	-2.454922	0.467995	-1.790143
H	-3.716416	2.374937	-2.150931
H	-3.919195	3.363562	-0.701598
H	-5.243586	2.365022	-1.261567
H	-5.299096	1.203543	1.085131
H	-3.945268	2.165281	1.634722
H	-3.850568	0.402606	1.687176
H	2.513929	-3.362647	-1.594139
H	2.133146	-3.604595	0.104082
H	1.453043	-0.207215	-1.082418
H	4.522964	-2.811988	0.407793
H	5.886476	-0.844138	0.992588
H	5.001515	1.443138	0.631467
H	1.289573	3.813225	-1.563998
H	1.348176	0.967694	1.648916
H	-0.923877	4.607245	-0.809183
H	-0.856930	1.753154	2.377153
H	-2.007630	3.581135	1.169315

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	1.338927
O1	C14	1.421101
O2	C10	1.209817
O3	C21	1.372647
O3	C18	1.374151
C4	C5	1.495809
C4	C8	1.507732
C4	C6	1.519706
C4	C7	1.508271
C5	C9	1.483644
C5	H27	1.086862
C5	C6	1.513152
C6	H28	1.084494
C6	C10	1.471635
C7	H30	1.089336
C7	H31	1.091702
C7	H29	1.091237
C8	H34	1.091576
C8	H33	1.091561
C8	H32	1.087272
C9	C11	1.335284
C9	H35	1.086307
C11	C12	1.497565
C11	C13	1.497603
C12	H36	1.089894
C12	H37	1.093693
C12	H38	1.093148
C13	H40	1.093533
C13	H39	1.093133
C13	H41	1.088911
C14	H43	1.092236
C14	C15	1.506344
C14	H42	1.089946
C15	C16	1.387066
C15	C17	1.393371
C16	H44	1.083204
C16	C18	1.388950
C17	H45	1.083300
C17	C19	1.385047
C18	C20	1.383941
C19	H46	1.082010
C19	C20	1.389171
C20	H47	1.082314
C21	C22	1.389032
C21	C23	1.390706
C22	C24	1.387223
C22	H48	1.082688
C23	H49	1.082393
C23	C25	1.388305
C24	H50	1.082151
C24	C26	1.387983
C25	H51	1.082379
C25	C26	1.387931
C26	H52	1.081883

Solvation input


CPCM Dielectric	-0.03133488Eh
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	-1117.85578526	Eh
Nuclear Repulsion	2366.49573492	Eh
Electronic Energy	-3484.35152018	Eh
One Electron Energy	-6223.17610549	Eh
Two Electron Energy	2738.82458532	Eh
Potential Energy	-2230.66170747	Eh
Kinetic Energy	1112.80592221	Eh
Virial Ratio	2.00453795
Dispersion correction	-0.029804468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.83827	28.96668	-0.87159
y	-1.45529	1.01980	-0.43549
z	1.30273	-1.86265	-0.55992
μ [Debye]			2.85636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85578526	Eh
Final Single Point Energy	-1117.88558973
CPCM Dielectric	-0.03133488	Eh
Nuclear Repulsion	2366.49573492	Eh
Dispersion correction	-0.029804468	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License