Bioresmethrin_CONF75_octanol

Title:	Bioresmethrin_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454637
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF75_octanol
O	-1.528396	1.963830	0.476817
O	-0.773032	0.729360	2.184733
O	2.189092	3.180891	-1.374876
C	-1.272218	-1.545022	0.068232
C	-2.305214	-1.606246	1.141760
C	-2.052622	-0.287985	0.439998
C	0.184555	-1.683722	0.441433
C	-1.582436	-2.112166	-1.296206
C	-3.602785	-2.307339	0.960244
C	-1.388317	0.820041	1.147324
C	-4.717107	-2.039459	1.646128
C	-5.978630	-2.814860	1.419868
C	-4.807670	-0.961866	2.681838
C	-0.706958	3.084331	0.851353
C	0.610287	2.972924	0.169873
C	1.686965	2.080081	0.477391
C	0.980963	3.615012	-0.963528
C	2.613216	2.241877	-0.496826
C	3.888218	1.529490	-0.789821
C	3.630561	0.105149	-1.225160
C	2.928593	-0.157325	-2.400942
C	4.051145	-0.966165	-0.444940
C	2.653981	-1.461009	-2.784926
C	3.778610	-2.274424	-0.828210
C	3.077845	-2.525840	-1.997973
H	-1.899289	-1.642601	2.149770
H	-2.787628	0.019928	-0.295300
H	0.482398	-2.730908	0.357564
H	0.819835	-1.106595	-0.234238
H	0.399653	-1.369158	1.460194
H	-1.396971	-3.188347	-1.319479
H	-2.615856	-1.945504	-1.600468
H	-0.940390	-1.653971	-2.051426
H	-3.630177	-3.111240	0.229968
H	-6.792290	-2.155263	1.106166
H	-6.313935	-3.300567	2.340260
H	-5.858603	-3.585543	0.658279
H	-3.884049	-0.396867	2.800361
H	-5.067642	-1.383666	3.656699
H	-5.602813	-0.253727	2.433116
H	-0.609043	3.150852	1.935025
H	-1.247450	3.964934	0.507452
H	1.755323	1.392272	1.304934
H	0.504402	4.375049	-1.563667
H	4.520229	1.531191	0.100156
H	4.438776	2.069156	-1.564089
H	2.591492	0.664892	-3.022127
H	4.594985	-0.778538	0.473566
H	2.107486	-1.647417	-3.700967
H	4.112677	-3.096380	-0.207666
H	2.861356	-3.543707	-2.296223

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	1.333212
O1	C14	1.438944
O2	C10	1.209552
O3	C17	1.348052
O3	C18	1.353736
C4	C5	1.491071
C4	C6	1.525576
C4	C8	1.509827
C4	C7	1.510200
C5	C6	1.514624
C5	C9	1.485991
C5	H26	1.087281
C6	C10	1.472866
C6	H27	1.084300
C7	H29	1.092331
C7	H28	1.091945
C7	H30	1.087700
C8	H33	1.092027
C8	H31	1.092293
C8	H32	1.090096
C9	C11	1.335631
C9	H34	1.086421
C11	C12	1.497959
C11	C13	1.497366
C12	H35	1.093398
C12	H36	1.093372
C12	H37	1.090127
C13	H38	1.089196
C13	H40	1.093424
C13	H39	1.093551
C14	H41	1.090118
C14	H42	1.088973
C14	C15	1.487266
C15	C16	1.432121
C15	C17	1.354354
C16	H43	1.078231
C16	C18	1.353964
C17	H44	1.079321
C18	C19	1.489621
C19	H45	1.091558
C19	H46	1.092632
C19	C20	1.511507
C20	C21	1.394315
C20	C22	1.390449
C21	H47	1.084227
C21	C23	1.386524
C22	C24	1.390220
C22	H48	1.083798
C23	C25	1.390259
C23	H49	1.082837
C24	C25	1.386588
C24	H50	1.082722
C25	H51	1.082531

Solvation input


CPCM Dielectric	-0.02345499Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75057300	Eh
Nuclear Repulsion	2180.97551092	Eh
Electronic Energy	-3260.72608392	Eh
One Electron Energy	-5801.39464029	Eh
Two Electron Energy	2540.66855638	Eh
Potential Energy	-2154.60283290	Eh
Kinetic Energy	1074.85225991	Eh
Virial Ratio	2.00455720
Dispersion correction	-0.026777929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.15948	17.85850	-0.30098
y	-18.30702	18.27151	-0.03551
z	3.24454	-3.96415	-0.71961
μ [Debye]			1.98471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.750573	Eh
Final Single Point Energy	-1079.77735092
CPCM Dielectric	-0.02345499	Eh
Nuclear Repulsion	2180.97551092	Eh
Dispersion correction	-0.026777929	Eh

Report data

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