Phenothrin_RS_CONF111_water

Title:	Phenothrin_RS_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410025
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_CONF111_water
O	-2.030222	2.071419	0.515031
O	-2.859472	0.971533	-1.244455
O	3.135625	1.151652	0.816776
C	-4.671546	-0.511054	0.797157
C	-3.390198	-1.268224	0.802141
C	-3.376165	0.254420	0.986840
C	-5.527804	-0.593113	2.039676
C	-5.488207	-0.379403	-0.464572
C	-2.837855	-1.910514	-0.417440
C	-2.763155	1.102020	-0.045332
C	-1.536359	-2.065268	-0.672174
C	-1.053600	-2.723230	-1.927499
C	-0.454651	-1.571628	0.235810
C	-1.229534	2.892414	-0.347787
C	0.025218	2.172766	-0.754838
C	1.017886	1.950108	0.194512
C	0.195702	1.693498	-2.048638
C	2.175489	1.271069	-0.154104
C	1.357373	1.012667	-2.386637
C	2.355788	0.798143	-1.448971
C	3.947198	0.043318	0.846735
C	3.430804	-1.242284	0.742155
C	5.303187	0.250152	1.051283
C	4.290746	-2.326348	0.836070
C	6.150741	-0.844631	1.154163
C	5.651011	-2.134551	1.041681
H	-3.161279	-1.783835	1.731281
H	-3.180905	0.589762	1.998480
H	-6.153966	0.295148	2.141284
H	-4.925284	-0.682231	2.944214
H	-6.187954	-1.461222	1.992874
H	-6.227731	-1.181414	-0.498844
H	-4.906841	-0.435424	-1.379964
H	-6.033159	0.566078	-0.472065
H	-3.554486	-2.288008	-1.141088
H	-0.446667	-3.604278	-1.704545
H	-0.411701	-2.042460	-2.493856
H	-1.874034	-3.031869	-2.574979
H	0.157437	-0.824251	-0.276002
H	0.220384	-2.387850	0.505856
H	-0.827236	-1.127358	1.156602
H	-0.993495	3.770484	0.251189
H	-1.800812	3.221939	-1.216154
H	0.899322	2.317264	1.207568
H	-0.571457	1.857424	-2.793888
H	1.493337	0.647205	-3.395957
H	3.261277	0.277371	-1.732707
H	2.370161	-1.401583	0.594819
H	5.690042	1.257811	1.134825
H	3.889523	-3.327905	0.753609
H	7.208398	-0.683579	1.316189
H	6.315298	-2.984861	1.117078

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	1.338257
O1	C14	1.435127
O2	C10	1.210041
O3	C21	1.374028
O3	C18	1.370668
C4	C5	1.488349
C4	C7	1.511213
C4	C6	1.516556
C4	C8	1.508717
C5	H27	1.086996
C5	C9	1.484923
C5	C6	1.533869
C6	C10	1.469553
C6	H28	1.083511
C7	H30	1.090487
C7	H31	1.091605
C7	H29	1.091518
C8	H33	1.085849
C8	H34	1.091313
C8	H32	1.091463
C9	H35	1.086153
C9	C11	1.335189
C11	C13	1.496064
C11	C12	1.497268
C12	H38	1.089771
C12	H37	1.093729
C12	H36	1.092850
C13	H40	1.093076
C13	H39	1.093241
C13	H41	1.088142
C14	H43	1.090416
C14	H42	1.088804
C14	C15	1.502660
C15	C17	1.390209
C15	C16	1.391485
C16	C18	1.386604
C16	H44	1.084040
C17	C19	1.388256
C17	H45	1.082036
C18	C20	1.390269
C19	H46	1.082024
C19	C20	1.386388
C20	H47	1.082414
C21	C23	1.386840
C21	C22	1.389378
C22	H48	1.082611
C22	C24	1.386908
C23	H49	1.082595
C23	C25	1.388338
C24	H50	1.082080
C24	C26	1.389022
C25	H51	1.082048
C25	C26	1.387903
C26	H52	1.081660

Solvation input


CPCM Dielectric	-0.03032345Eh
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	-1117.85307668	Eh
Nuclear Repulsion	2312.73645968	Eh
Electronic Energy	-3430.58953636	Eh
One Electron Energy	-6115.57687234	Eh
Two Electron Energy	2684.98733598	Eh
Potential Energy	-2230.66351585	Eh
Kinetic Energy	1112.81043918	Eh
Virial Ratio	2.00453144
Dispersion correction	-0.028614437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.20318	18.61720	0.41402
y	-13.69774	13.19298	-0.50475
z	-0.87058	1.44156	0.57098
μ [Debye]			2.20450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85307668	Eh
Final Single Point Energy	-1117.88169111
CPCM Dielectric	-0.03032345	Eh
Nuclear Repulsion	2312.73645968	Eh
Dispersion correction	-0.028614437	Eh

Report data

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