Allethrin_RS_CONF1_water

Title:	Allethrin_RS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453776
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_CONF1_water
O	0.043635	1.584193	1.280132
O	0.211966	0.706840	-0.767700
O	-3.963937	1.557884	-1.200573
C	3.235222	1.308426	-0.597519
C	3.060251	0.004256	0.098818
C	2.184495	1.210073	0.491338
C	2.863950	1.481229	-2.049472
C	4.444511	2.129453	-0.212329
C	2.479686	-1.192443	-0.553375
C	0.743282	1.137560	0.230018
C	2.108320	-2.297625	0.100441
C	-1.381125	1.470457	1.272112
C	2.208395	-2.442713	1.589742
C	1.561519	-3.488369	-0.624321
C	-2.129807	2.275865	0.214456
C	-1.879479	0.056761	1.114893
C	-2.908579	-0.017440	0.255657
C	-3.120672	1.292285	-0.364002
C	-1.276572	-1.053647	1.887380
C	-3.732328	-1.217335	-0.071314
C	-3.097372	-2.216085	-0.994185
C	-1.870265	-2.173238	-1.498862
H	3.799423	-0.211338	0.864110
H	2.444671	1.676429	1.434033
H	2.596423	2.519753	-2.250884
H	3.728227	1.241909	-2.671315
H	2.039662	0.858667	-2.382437
H	4.705737	2.003848	0.838867
H	5.310514	1.835076	-0.808119
H	4.265729	3.191688	-0.388368
H	2.378823	-1.178146	-1.633852
H	-1.653726	1.814683	2.271886
H	3.114054	-2.990757	1.865867
H	1.367939	-3.017573	1.983520
H	2.231475	-1.486425	2.110931
H	0.537866	-3.698322	-0.302102
H	2.143543	-4.386585	-0.401941
H	1.554855	-3.348411	-1.705103
H	-1.486037	2.669829	-0.571937
H	-2.659375	3.126794	0.644686
H	-0.997576	-0.738399	2.893459
H	-1.946306	-1.909504	1.959193
H	-0.362700	-1.397817	1.395911
H	-4.683987	-0.900892	-0.507701
H	-4.005220	-1.737900	0.852304
H	-3.736913	-3.056279	-1.247232
H	-1.515546	-2.959731	-2.152399
H	-1.176752	-1.369386	-1.289538

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	1.338554
O1	C12	1.429315
O2	C10	1.209652
O3	C18	1.217165
C4	C5	1.488744
C4	C6	1.516348
C4	C8	1.511568
C4	C7	1.508599
C5	C6	1.541108
C5	C9	1.481384
C5	H23	1.085600
C6	C10	1.466506
C6	H24	1.083445
C7	H26	1.091301
C7	H25	1.091178
C7	H27	1.085311
C8	H30	1.091465
C8	H28	1.090426
C8	H29	1.091597
C9	C11	1.336718
C9	H31	1.085269
C11	C13	1.499694
C11	C14	1.497379
C12	H32	1.091948
C12	C16	1.507186
C12	C15	1.525727
C13	H35	1.089338
C13	H34	1.091738
C13	H33	1.093991
C14	H37	1.093159
C14	H38	1.089827
C14	H36	1.093513
C15	H39	1.089982
C15	C18	1.511243
C15	H40	1.090697
C16	C17	1.342698
C16	C19	1.480959
C17	C18	1.464357
C17	C20	1.491717
C19	H41	1.090603
C19	H42	1.089124
C19	H43	1.093232
C20	H45	1.094773
C20	C21	1.500787
C20	H44	1.093721
C21	C22	1.327526
C21	H46	1.085805
C22	H48	1.082107
C22	H47	1.082362

Solvation input


CPCM Dielectric	-0.03825247Eh
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	-965.41272387	Eh
Nuclear Repulsion	1924.12778194	Eh
Electronic Energy	-2889.54050582	Eh
One Electron Energy	-5135.41639058	Eh
Two Electron Energy	2245.87588477	Eh
Potential Energy	-1926.42110703	Eh
Kinetic Energy	961.00838316	Eh
Virial Ratio	2.00458304
Dispersion correction	-0.028026579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.76534	-14.82367	1.94167
y	-12.81827	12.15733	-0.66095
z	1.28546	1.39731	2.68277
μ [Debye]			8.58367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41272387	Eh
Final Single Point Energy	-965.44075045
CPCM Dielectric	-0.03825247	Eh
Nuclear Repulsion	1924.12778194	Eh
Dispersion correction	-0.028026579	Eh

Report data

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