Phenothrin_RS_CONF75_water

Title:	Phenothrin_RS_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405764
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_CONF75_water
O	-1.608648	1.871320	1.334563
O	-2.628527	1.606335	-0.632530
O	2.579566	0.136167	-0.948623
C	-3.728247	-1.082862	0.461806
C	-2.272651	-1.413019	0.320545
C	-2.717213	-0.127721	1.039561
C	-4.495711	-1.872657	1.496647
C	-4.566008	-0.747407	-0.747544
C	-1.551675	-1.372517	-0.964486
C	-2.355992	1.178219	0.464742
C	-0.604923	-2.246980	-1.322271
C	0.075290	-2.141392	-2.652095
C	-0.168489	-3.391120	-0.445538
C	-0.974212	3.052228	0.857014
C	0.141870	2.752370	-0.108844
C	0.835563	1.548353	-0.048459
C	0.508680	3.713371	-1.044603
C	1.897408	1.323985	-0.915011
C	1.569625	3.474657	-1.905396
C	2.274939	2.282873	-1.843583
C	2.891551	-0.546098	0.197396
C	3.158329	0.082561	1.407979
C	2.999518	-1.925883	0.080300
C	3.510442	-0.688831	2.507090
C	3.361762	-2.681810	1.184907
C	3.611280	-2.069510	2.405651
H	-1.906426	-2.159063	1.016980
H	-2.596266	-0.164823	2.116135
H	-4.854620	-2.812502	1.073125
H	-5.364453	-1.312601	1.847974
H	-3.880809	-2.112396	2.364732
H	-5.007840	-1.665744	-1.138987
H	-4.017514	-0.280526	-1.560009
H	-5.387517	-0.082691	-0.474088
H	-1.810869	-0.589595	-1.667429
H	-0.279446	-1.288652	-3.230749
H	-0.085722	-3.044520	-3.246116
H	1.157156	-2.044422	-2.532888
H	-0.990842	-4.075795	-0.232312
H	0.219570	-3.049403	0.515030
H	0.619515	-3.973463	-0.921294
H	-0.576214	3.532940	1.750815
H	-1.697713	3.738779	0.413040
H	0.554360	0.787025	0.668392
H	-0.038778	4.645860	-1.103416
H	1.852395	4.223201	-2.633628
H	3.102371	2.090792	-2.514364
H	3.098667	1.158921	1.503656
H	2.800746	-2.401824	-0.871825
H	3.714644	-0.198207	3.449660
H	3.440225	-3.756793	1.088218
H	3.887392	-2.661203	3.268028

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	1.339963
O1	C14	1.423062
O2	C10	1.208952
O3	C18	1.370176
O3	C21	1.369737
C4	C8	1.508940
C4	C6	1.506083
C4	C5	1.499239
C4	C7	1.511183
C5	H27	1.084308
C5	C9	1.474026
C5	C6	1.538379
C6	C10	1.471862
C6	H28	1.083982
C7	H31	1.090482
C7	H30	1.091699
C7	H29	1.091556
C8	H33	1.085782
C8	H34	1.091560
C8	H32	1.091690
C9	C11	1.337548
C9	H35	1.083641
C11	C13	1.506052
C11	C12	1.497421
C12	H38	1.092725
C12	H36	1.089882
C12	H37	1.092898
C13	H39	1.091105
C13	H40	1.090895
C13	H41	1.089228
C14	H42	1.090122
C14	H43	1.091750
C14	C15	1.506133
C15	C16	1.390868
C15	C17	1.390582
C16	C18	1.388801
C16	H44	1.082853
C17	H45	1.082915
C17	C19	1.386922
C18	C20	1.387170
C19	C20	1.386232
C19	H46	1.081942
C20	H47	1.082352
C21	C23	1.388947
C21	C22	1.389926
C22	H48	1.082250
C22	C24	1.388191
C23	H49	1.082854
C23	C25	1.386652
C24	H50	1.082058
C24	C26	1.388068
C25	H51	1.082171
C25	C26	1.388303
C26	H52	1.081680

Solvation input


CPCM Dielectric	-0.03116185Eh
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	-1117.85170732	Eh
Nuclear Repulsion	2372.12773818	Eh
Electronic Energy	-3489.97944550	Eh
One Electron Energy	-6234.51583930	Eh
Two Electron Energy	2744.53639380	Eh
Potential Energy	-2230.66030664	Eh
Kinetic Energy	1112.80859932	Eh
Virial Ratio	2.00453187
Dispersion correction	-0.028850481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.21590	13.51579	0.29989
y	-16.73521	16.28069	-0.45452
z	-0.99760	2.36765	1.37004
μ [Debye]			3.74736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85170732	Eh
Final Single Point Energy	-1117.8805578
CPCM Dielectric	-0.03116185	Eh
Nuclear Repulsion	2372.12773818	Eh
Dispersion correction	-0.028850481	Eh

Report data

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