Phenothrin_RR_CONF93_water

Title:	Phenothrin_RR_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417180
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_CONF93_water
O	-0.105271	-1.928972	-0.217550
O	-0.054240	-1.291349	1.919422
O	3.510647	1.632967	-0.700828
C	-2.181172	0.330549	-0.596046
C	-2.849361	-0.995694	-0.497837
C	-1.866828	-0.578098	0.586729
C	-2.964160	1.572273	-0.239471
C	-1.182020	0.572804	-1.700076
C	-4.290509	-1.145088	-0.169204
C	-0.598487	-1.281262	0.835699
C	-4.823870	-2.205234	0.443231
C	-6.294597	-2.294358	0.712219
C	-4.017061	-3.378804	0.906645
C	1.126999	-2.628441	-0.056740
C	2.308035	-1.722010	0.155070
C	2.336043	-0.442345	-0.383720
C	3.408225	-2.193254	0.864287
C	3.445862	0.365504	-0.178392
C	4.525394	-1.388403	1.029804
C	4.549418	-0.097837	0.521259
C	2.396045	2.435300	-0.644224
C	2.111274	3.209177	-1.759574
C	1.609139	2.518281	0.498982
C	1.032369	4.082528	-1.726109
C	0.529826	3.389582	0.514685
C	0.235527	4.173956	-0.593695
H	-2.457042	-1.746105	-1.178933
H	-2.317525	-0.253671	1.517742
H	-3.649360	1.415132	0.593175
H	-3.549593	1.914819	-1.095091
H	-2.285959	2.380959	0.039163
H	-0.409484	1.278144	-1.386815
H	-1.695728	1.013934	-2.556704
H	-0.695513	-0.334437	-2.050184
H	-4.950850	-0.338834	-0.475972
H	-6.833937	-1.422864	0.341798
H	-6.490818	-2.383934	1.783733
H	-6.725791	-3.183332	0.244970
H	-2.947941	-3.262685	0.735744
H	-4.339398	-4.290952	0.397341
H	-4.170096	-3.554139	1.974609
H	1.243933	-3.187403	-0.985417
H	1.052257	-3.355420	0.754665
H	1.497449	-0.066889	-0.956963
H	3.389505	-3.188417	1.291031
H	5.379198	-1.758866	1.581616
H	5.409861	0.541835	0.669073
H	2.732085	3.133241	-2.643216
H	1.832780	1.917475	1.371521
H	0.812497	4.687712	-2.595766
H	-0.082597	3.455805	1.404367
H	-0.607452	4.851583	-0.572844

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	1.426046
O1	C10	1.331211
O2	C10	1.212750
O3	C18	1.372443
O3	C21	1.374511
C4	C6	1.524273
C4	C8	1.508600
C4	C7	1.510660
C4	C5	1.488302
C5	C6	1.521854
C5	C9	1.485674
C5	H27	1.086703
C6	H28	1.084051
C6	C10	1.471433
C7	H31	1.091589
C7	H29	1.089721
C7	H30	1.091859
C8	H32	1.091993
C8	H34	1.087360
C8	H33	1.091926
C9	C11	1.335463
C9	H35	1.086371
C11	C13	1.497651
C11	C12	1.497777
C12	H37	1.093009
C12	H38	1.092943
C12	H36	1.089771
C13	H39	1.088902
C13	H41	1.093028
C13	H40	1.093300
C14	H43	1.091999
C14	C15	1.503771
C14	H42	1.090208
C15	C16	1.388748
C15	C17	1.391214
C16	C18	1.387976
C16	H44	1.082966
C17	C19	1.386812
C17	H45	1.082964
C18	C20	1.386374
C19	H46	1.081998
C19	C20	1.387356
C20	H47	1.082308
C21	C22	1.387078
C21	C23	1.390333
C22	C24	1.388488
C22	H48	1.082588
C23	H49	1.082731
C23	C25	1.387202
C24	C26	1.387688
C24	H50	1.082079
C25	C26	1.389374
C25	H51	1.082119
C26	H52	1.081770

Solvation input


CPCM Dielectric	-0.03139483Eh
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	-1117.85369490	Eh
Nuclear Repulsion	2334.68863585	Eh
Electronic Energy	-3452.54233075	Eh
One Electron Energy	-6158.98295737	Eh
Two Electron Energy	2706.44062662	Eh
Potential Energy	-2230.65168112	Eh
Kinetic Energy	1112.79798622	Eh
Virial Ratio	2.00454324
Dispersion correction	-0.029028082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.25393	28.14628	-1.10765
y	-5.15754	4.70454	-0.45300
z	-1.42529	0.45692	-0.96837
μ [Debye]			3.91290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8536949	Eh
Final Single Point Energy	-1117.88272298
CPCM Dielectric	-0.03139483	Eh
Nuclear Repulsion	2334.68863585	Eh
Dispersion correction	-0.029028082	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License