Phenothrin_RS_CONF385_water

Title:	Phenothrin_RS_CONF385_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462433
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF385_water
O	-1.936839	1.781886	-1.108474
O	-1.524949	1.258936	1.022880
O	2.624362	-0.088556	-2.004600
C	-2.177598	-1.623686	-0.121435
C	-3.352493	-1.175177	0.675168
C	-2.774525	-0.243530	-0.379098
C	-2.416491	-2.633638	-1.217740
C	-0.817834	-1.758995	0.518521
C	-3.277152	-0.910324	2.134697
C	-2.026759	0.975152	-0.040610
C	-4.044313	-0.037850	2.791113
C	-3.929063	0.144621	4.272955
C	-5.034162	0.854485	2.108389
C	-1.079234	2.914860	-0.994632
C	0.367221	2.522980	-0.858843
C	0.854298	1.376478	-1.479416
C	1.231501	3.315984	-0.114932
C	2.189552	1.036456	-1.345500
C	2.572784	2.973820	-0.005299
C	3.064497	1.831513	-0.616440
C	3.311941	-1.049818	-1.309848
C	4.218662	-1.812605	-2.034143
C	3.093265	-1.301535	0.039542
C	4.910272	-2.834420	-1.401104
C	3.800870	-2.321771	0.660531
C	4.709927	-3.091724	-0.051498
H	-4.302088	-1.593993	0.350306
H	-3.342919	-0.161827	-1.298166
H	-1.667251	-2.540490	-2.006135
H	-3.399584	-2.513959	-1.674040
H	-2.355614	-3.648906	-0.820693
H	-0.701453	-2.766972	0.920783
H	-0.639181	-1.062610	1.333402
H	-0.031701	-1.613109	-0.224996
H	-2.562523	-1.500836	2.701222
H	-3.676507	1.178972	4.519857
H	-3.167194	-0.501490	4.708690
H	-4.878823	-0.067632	4.770021
H	-5.986390	0.861844	2.642072
H	-5.230451	0.568312	1.077123
H	-4.676234	1.887265	2.102964
H	-1.384613	3.557152	-0.165985
H	-1.236873	3.473733	-1.917529
H	0.204653	0.734586	-2.062350
H	0.856573	4.200045	0.385764
H	3.242344	3.598732	0.570752
H	4.109492	1.564189	-0.523577
H	4.377894	-1.606249	-3.084893
H	2.378086	-0.719761	0.607078
H	5.616816	-3.426365	-1.967863
H	3.629879	-2.516725	1.711101
H	5.257063	-3.884465	0.440468

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	1.341357
O1	C14	1.425509
O2	C10	1.209693
O3	C21	1.370938
O3	C18	1.374454
C4	C8	1.508910
C4	C5	1.488662
C4	C7	1.509622
C4	C6	1.525629
C5	C9	1.485277
C5	H27	1.087508
C5	C6	1.521016
C6	H28	1.083713
C6	C10	1.469324
C7	H29	1.091606
C7	H31	1.091843
C7	H30	1.090415
C8	H33	1.086692
C8	H32	1.091502
C8	H34	1.091836
C9	C11	1.334402
C9	H35	1.086439
C11	C12	1.497476
C11	C13	1.497389
C12	H36	1.092990
C12	H38	1.092781
C12	H37	1.089848
C13	H40	1.088087
C13	H41	1.093058
C13	H39	1.091609
C14	H42	1.091994
C14	H43	1.090380
C14	C15	1.504739
C15	C16	1.391697
C15	C17	1.388970
C16	C18	1.384360
C16	H44	1.083456
C17	H45	1.082973
C17	C19	1.388573
C18	C20	1.388947
C19	H46	1.081971
C19	C20	1.385691
C20	H47	1.082636
C21	C23	1.389976
C21	C22	1.388737
C22	H48	1.082596
C22	C24	1.386784
C23	C25	1.388241
C23	H49	1.082608
C24	C26	1.388445
C24	H50	1.082044
C25	H51	1.082101
C25	C26	1.387875
C26	H52	1.081585

Solvation input


CPCM Dielectric	-0.03203718Eh
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	-1117.85225331	Eh
Nuclear Repulsion	2303.45757279	Eh
Electronic Energy	-3421.30982609	Eh
One Electron Energy	-6097.34783174	Eh
Two Electron Energy	2676.03800564	Eh
Potential Energy	-2230.66235237	Eh
Kinetic Energy	1112.81009906	Eh
Virial Ratio	2.00453101
Dispersion correction	-0.026860406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.90330	18.55722	-0.34608
y	-8.24156	8.17327	-0.06829
z	12.63578	-12.90103	-0.26526
μ [Debye]			1.12185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85225331	Eh
Final Single Point Energy	-1117.87911371
CPCM Dielectric	-0.03203718	Eh
Nuclear Repulsion	2303.45757279	Eh
Dispersion correction	-0.026860406	Eh

Report data

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