Allethrin_CONF185_water

Title:	Allethrin_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453410
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_CONF185_water
O	0.312093	-0.410003	0.539795
O	-1.006540	0.470523	2.112374
O	3.560386	2.790115	0.028267
C	-3.047904	-1.626703	0.857999
C	-3.385233	-0.229406	0.470421
C	-1.966905	-0.725891	0.272649
C	-3.027269	-1.996377	2.320022
C	-3.479492	-2.761782	-0.037752
C	-4.232958	0.099080	-0.705626
C	-0.880099	-0.161096	1.086554
C	-4.060576	1.163796	-1.493111
C	1.466549	0.131292	1.190950
C	-4.979802	1.444186	-2.641960
C	-2.953824	2.156029	-1.308806
C	1.646639	1.628421	0.965636
C	2.670639	-0.510673	0.557305
C	3.546124	0.400889	0.104950
C	3.006638	1.747275	0.318780
C	2.794381	-1.986477	0.511821
C	4.859138	0.149013	-0.567305
C	4.667799	-0.189318	-2.016800
C	5.045104	-1.333343	-2.574463
H	-3.487453	0.451099	1.312721
H	-1.679303	-0.970633	-0.743548
H	-2.789326	-1.157228	2.969817
H	-4.010273	-2.366795	2.615692
H	-2.306118	-2.791991	2.515287
H	-2.830043	-3.627214	0.102883
H	-4.498397	-3.072996	0.200181
H	-3.450129	-2.494338	-1.093699
H	-5.067948	-0.565993	-0.908241
H	1.435256	-0.121062	2.254345
H	-5.462993	2.417660	-2.526165
H	-4.427045	1.485130	-3.583858
H	-5.760341	0.689962	-2.739223
H	-2.293849	2.163413	-2.180698
H	-3.357074	3.168232	-1.221955
H	-2.342706	1.964763	-0.428515
H	1.611372	2.205873	1.889684
H	0.887321	2.038401	0.295443
H	2.503752	-2.428653	1.466702
H	3.806023	-2.308317	0.272028
H	2.125429	-2.404664	-0.244533
H	5.482549	1.043004	-0.478492
H	5.392732	-0.660938	-0.065640
H	4.178365	0.567904	-2.622794
H	4.877257	-1.531624	-3.625337
H	5.534393	-2.113504	-2.002943

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	1.334999
O1	C12	1.431702
O2	C10	1.211295
O3	C18	1.215956
C4	C5	1.488773
C4	C6	1.524026
C4	C7	1.508176
C4	C8	1.508987
C5	H23	1.087660
C5	C9	1.486482
C5	C6	1.515673
C6	H24	1.084099
C6	C10	1.470572
C7	H25	1.087668
C7	H27	1.091416
C7	H26	1.091296
C8	H30	1.089685
C8	H29	1.091620
C8	H28	1.091116
C9	C11	1.335466
C9	H31	1.086546
C11	C14	1.497797
C11	C13	1.497815
C12	H32	1.093376
C12	C15	1.524662
C12	C16	1.504479
C13	H34	1.092881
C13	H33	1.092947
C13	H35	1.089750
C14	H37	1.093027
C14	H38	1.088559
C14	H36	1.093534
C15	H40	1.092614
C15	H39	1.090211
C15	C18	1.510677
C16	C19	1.481681
C16	C17	1.342402
C17	C20	1.496454
C17	C18	1.466125
C19	H42	1.088348
C19	H41	1.091688
C19	H43	1.092908
C20	H44	1.093503
C20	H45	1.091976
C20	C21	1.500705
C21	C22	1.327456
C21	H46	1.086351
C22	H47	1.082508
C22	H48	1.083831

Solvation input


CPCM Dielectric	-0.03494615Eh
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	-965.41809245	Eh
Nuclear Repulsion	1800.55626367	Eh
Electronic Energy	-2765.97435612	Eh
One Electron Energy	-4887.28632822	Eh
Two Electron Energy	2121.31197210	Eh
Potential Energy	-1926.41272731	Eh
Kinetic Energy	960.99463486	Eh
Virial Ratio	2.00460300
Dispersion correction	-0.022824089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.06610	14.29425	-0.77186
y	-10.04617	7.63833	-2.40785
z	-8.15895	7.73631	-0.42264
μ [Debye]			6.51618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41809245	Eh
Final Single Point Energy	-965.44091654
CPCM Dielectric	-0.03494615	Eh
Nuclear Repulsion	1800.55626367	Eh
Dispersion correction	-0.022824089	Eh

Report data

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