Phenothrin_RS_CONF56_water

Title:	Phenothrin_RS_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405776
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_CONF56_water
O	-1.725658	1.126721	-0.442310
O	-3.809825	1.735183	0.047378
O	3.349627	0.889610	0.013578
C	-2.713224	-1.685130	-1.003584
C	-2.527495	-1.648695	0.473064
C	-3.365157	-0.562581	-0.216688
C	-3.693763	-2.698484	-1.549243
C	-1.550526	-1.450854	-1.937136
C	-1.222508	-1.369444	1.118671
C	-2.999429	0.863055	-0.196093
C	-1.100161	-0.877192	2.354178
C	0.239879	-0.677249	2.989034
C	-2.297103	-0.503374	3.183147
C	-1.292080	2.487991	-0.340851
C	0.156215	2.540910	-0.724661
C	1.070370	1.654292	-0.163951
C	0.597043	3.507592	-1.620304
C	2.406778	1.726506	-0.528553
C	1.942495	3.590169	-1.949783
C	2.853793	2.691683	-1.418866
C	3.087703	-0.452236	0.129664
C	2.324936	-1.148116	-0.800233
C	3.667717	-1.111658	1.204987
C	2.129325	-2.511459	-0.630912
C	3.473963	-2.477366	1.353126
C	2.696600	-3.182105	0.444205
H	-3.161952	-2.329431	1.036277
H	-4.433829	-0.676290	-0.077826
H	-4.100475	-2.370207	-2.507479
H	-4.530576	-2.861074	-0.869357
H	-3.201878	-3.659948	-1.708319
H	-0.755782	-0.835332	-1.525729
H	-1.889259	-0.982822	-2.862671
H	-1.107849	-2.412909	-2.202659
H	-0.322996	-1.622055	0.565345
H	0.312916	-1.227422	3.930737
H	0.403214	0.374839	3.235669
H	1.055003	-1.005753	2.344186
H	-2.008300	0.047621	4.078038
H	-2.845415	-1.388863	3.514300
H	-3.005292	0.114908	2.628984
H	-1.433806	2.836760	0.685398
H	-1.880544	3.129700	-0.998577
H	0.742439	0.911212	0.553745
H	-0.111434	4.198279	-2.059706
H	2.281894	4.346236	-2.644626
H	3.900475	2.736944	-1.690262
H	1.882473	-0.643321	-1.649149
H	4.262566	-0.558534	1.920753
H	1.527865	-3.049498	-1.352168
H	3.924998	-2.987996	2.193699
H	2.540264	-4.245190	0.567511

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	1.432250
O1	C10	1.323871
O2	C10	1.215165
O3	C18	1.372321
O3	C21	1.372090
C4	C5	1.488728
C4	C7	1.511981
C4	C8	1.509394
C4	C6	1.518005
C5	C9	1.482491
C5	H27	1.087725
C5	C6	1.535278
C6	H28	1.083638
C6	C10	1.471944
C7	H29	1.091511
C7	H31	1.091636
C7	H30	1.090384
C8	H33	1.091059
C8	H34	1.091794
C8	H32	1.086159
C9	C11	1.335574
C9	H35	1.085865
C11	C13	1.503196
C11	C12	1.496237
C12	H38	1.090033
C12	H36	1.093082
C12	H37	1.092884
C13	H39	1.089877
C13	H41	1.091284
C13	H40	1.092886
C14	H43	1.091185
C14	H42	1.093121
C14	C15	1.499223
C15	C17	1.389597
C15	C16	1.391462
C16	C18	1.387132
C16	H44	1.083879
C17	H45	1.082618
C17	C19	1.387666
C18	C20	1.387100
C19	H46	1.081497
C19	C20	1.385501
C20	H47	1.082242
C21	C23	1.388371
C21	C22	1.389522
C22	C24	1.387673
C22	H48	1.082243
C23	H49	1.082641
C23	C25	1.387315
C24	H50	1.082336
C24	C26	1.388324
C25	H51	1.082007
C25	C26	1.388196
C26	H52	1.081571

Solvation input


CPCM Dielectric	-0.02988837Eh
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	-1117.85072025	Eh
Nuclear Repulsion	2393.32350911	Eh
Electronic Energy	-3511.17422935	Eh
One Electron Energy	-6275.69860980	Eh
Two Electron Energy	2764.52438045	Eh
Potential Energy	-2230.65751251	Eh
Kinetic Energy	1112.80679226	Eh
Virial Ratio	2.00453262
Dispersion correction	-0.031524948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.22371	11.81002	0.58631
y	-13.66057	12.66497	-0.99560
z	4.70962	-4.89268	-0.18306
μ [Debye]			2.97345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85072025	Eh
Final Single Point Energy	-1117.8822452
CPCM Dielectric	-0.02988837	Eh
Nuclear Repulsion	2393.32350911	Eh
Dispersion correction	-0.031524948	Eh

Report data

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