Allethrin_RS_CONF60_water

Title:	Allethrin_RS_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453855
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF60_water
O	0.295192	1.122091	0.310027
O	0.922174	1.732810	2.366551
O	-3.992030	1.185892	-1.468308
C	3.182517	1.383147	-0.561367
C	3.043945	-0.014864	-0.066266
C	2.598949	1.154672	0.822722
C	2.352094	1.902812	-1.709707
C	4.573448	1.975731	-0.547426
C	2.101641	-1.004974	-0.640367
C	1.206803	1.369630	1.244244
C	1.819022	-2.181087	-0.072327
C	-1.093379	1.299846	0.602620
C	2.357826	-2.597054	1.263094
C	0.933876	-3.184916	-0.743375
C	-1.823298	1.858501	-0.609560
C	-1.758068	-0.025556	0.877197
C	-2.879705	-0.172412	0.153214
C	-3.039987	0.976966	-0.741102
C	-1.196199	-0.969250	1.870672
C	-3.839305	-1.310028	0.158287
C	-3.527366	-2.371677	-0.856371
C	-2.475813	-2.401178	-1.666021
H	3.964359	-0.453211	0.308575
H	3.278074	1.374146	1.637916
H	2.141966	2.965936	-1.580935
H	2.918980	1.793951	-2.636354
H	1.404085	1.392425	-1.852312
H	5.102780	1.727971	-1.469474
H	4.533994	3.063753	-0.469315
H	5.167252	1.601865	0.287414
H	1.660885	-0.780667	-1.606750
H	-1.211140	1.955698	1.467363
H	3.162994	-3.328022	1.148562
H	1.581911	-3.085455	1.856203
H	2.745876	-1.763812	1.846983
H	0.039336	-3.379684	-0.145018
H	1.446395	-4.144493	-0.852286
H	0.615034	-2.858875	-1.733129
H	-1.219229	1.754927	-1.514894
H	-2.094272	2.909416	-0.512110
H	-0.211647	-1.320006	1.552159
H	-1.056936	-0.478896	2.836191
H	-1.830509	-1.841327	2.013950
H	-4.852041	-0.939109	-0.026530
H	-3.881577	-1.773562	1.147578
H	-4.248950	-3.181495	-0.900950
H	-2.333098	-3.218022	-2.361475
H	-1.719133	-1.625390	-1.669544

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	C12	1.430153
O1	C10	1.328560
O2	C10	1.213460
O3	C18	1.216086
C4	C6	1.519360
C4	C8	1.511965
C4	C7	1.509417
C4	C5	1.489551
C5	C6	1.534971
C5	H23	1.086193
C5	C9	1.482514
C6	H24	1.083476
C6	C10	1.470360
C7	H26	1.091735
C7	H25	1.091315
C7	H27	1.086072
C8	H29	1.091536
C8	H30	1.090567
C8	H28	1.091673
C9	H31	1.085576
C9	C11	1.336333
C11	C14	1.497151
C11	C13	1.498895
C12	H32	1.091691
C12	C16	1.507944
C12	C15	1.521268
C13	H35	1.088945
C13	H34	1.091951
C13	H33	1.093493
C14	H37	1.093309
C14	H36	1.093694
C14	H38	1.089760
C15	H40	1.089654
C15	H39	1.093278
C15	C18	1.508224
C16	C17	1.343052
C16	C19	1.480962
C17	C18	1.465115
C17	C20	1.488297
C19	H43	1.087840
C19	H41	1.092622
C19	H42	1.091819
C20	H44	1.094245
C20	H45	1.093319
C20	C21	1.501311
C21	C22	1.327466
C21	H46	1.085576
C22	H47	1.082247
C22	H48	1.083708

Solvation input


CPCM Dielectric	-0.03749210Eh
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	-965.41295208	Eh
Nuclear Repulsion	1915.22602678	Eh
Electronic Energy	-2880.63897886	Eh
One Electron Energy	-5116.31806788	Eh
Two Electron Energy	2235.67908901	Eh
Potential Energy	-1926.42156843	Eh
Kinetic Energy	961.00861635	Eh
Virial Ratio	2.00458303
Dispersion correction	-0.028103040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.02493	-12.27406	1.75087
y	-12.65829	11.45376	-1.20452
z	-3.12400	3.47134	0.34735
μ [Debye]			5.47346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41295208	Eh
Final Single Point Energy	-965.44105512
CPCM Dielectric	-0.0374921	Eh
Nuclear Repulsion	1915.22602678	Eh
Dispersion correction	-0.028103040	Eh

Report data

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