Allethrin_CONF2_water

Title:	Allethrin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453417
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_CONF2_water
O	0.374207	0.738047	-0.088822
O	-0.784701	0.357183	1.793175
O	4.613879	2.300497	-0.810472
C	-2.385607	-1.467343	-0.246038
C	-3.190860	-0.263571	0.143411
C	-1.768028	-0.081312	-0.345308
C	-1.948220	-2.421182	0.838500
C	-2.650908	-2.161911	-1.559372
C	-4.295011	0.262011	-0.682690
C	-0.712232	0.351397	0.585104
C	-5.472594	0.720512	-0.245186
C	1.545452	1.152902	0.623556
C	-6.489060	1.252285	-1.210977
C	-5.896941	0.771035	1.190875
C	2.275257	2.230047	-0.166107
C	2.526163	0.010003	0.727686
C	3.731273	0.345039	0.239554
C	3.680198	1.701248	-0.312612
C	2.130863	-1.281910	1.336762
C	4.967415	-0.494697	0.180764
C	4.992364	-1.329515	-1.065296
C	5.062459	-2.654776	-1.077865
H	-3.306544	-0.142867	1.215002
H	-1.649832	0.285092	-1.359158
H	-0.983242	-2.872124	0.596862
H	-1.867854	-1.955487	1.818252
H	-2.674381	-3.231713	0.924369
H	-1.778698	-2.744213	-1.861631
H	-3.490985	-2.852572	-1.462736
H	-2.878352	-1.470758	-2.369508
H	-4.115072	0.289850	-1.753469
H	1.270714	1.504181	1.620196
H	-6.138504	1.213598	-2.242049
H	-7.422863	0.687643	-1.149357
H	-6.742401	2.290281	-0.979769
H	-6.020090	1.806243	1.516531
H	-6.870461	0.293041	1.316559
H	-5.202348	0.287853	1.873809
H	2.274899	3.199402	0.332966
H	1.835788	2.373821	-1.155615
H	1.725468	-1.129351	2.338589
H	2.966035	-1.975777	1.404226
H	1.346408	-1.765116	0.748766
H	5.842033	0.161841	0.196729
H	5.037709	-1.136139	1.060629
H	4.942774	-0.786527	-2.004626
H	5.074415	-3.210562	-2.006555
H	5.110670	-3.232561	-0.162004

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	1.432272
O1	C10	1.335674
O2	C10	1.210256
O3	C18	1.216028
C4	C5	1.499723
C4	C6	1.520638
C4	C8	1.509190
C4	C7	1.509085
C5	C9	1.475747
C5	H23	1.084555
C5	C6	1.515426
C6	H24	1.084488
C6	C10	1.472280
C7	H26	1.087770
C7	H25	1.092209
C7	H27	1.091624
C8	H30	1.088919
C8	H29	1.091824
C8	H28	1.091415
C9	C11	1.337286
C9	H31	1.086149
C11	C14	1.498297
C11	C13	1.499579
C12	C16	1.509588
C12	H32	1.091865
C12	C15	1.521980
C13	H35	1.093195
C13	H33	1.089723
C13	H34	1.092980
C14	H38	1.087347
C14	H36	1.092187
C14	H37	1.091795
C15	C18	1.508294
C15	H40	1.092213
C15	H39	1.090286
C16	C17	1.342688
C16	C19	1.481983
C17	C18	1.465196
C17	C20	1.495547
C19	H42	1.087895
C19	H41	1.091456
C19	H43	1.092976
C20	H45	1.091124
C20	C21	1.500070
C20	H44	1.093734
C21	C22	1.327173
C21	H46	1.086110
C22	H47	1.082361
C22	H48	1.083956

Solvation input


CPCM Dielectric	-0.03525332Eh
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	-965.41896032	Eh
Nuclear Repulsion	1781.79679273	Eh
Electronic Energy	-2747.21575305	Eh
One Electron Energy	-4849.65113728	Eh
Two Electron Energy	2102.43538423	Eh
Potential Energy	-1926.41742554	Eh
Kinetic Energy	960.99846523	Eh
Virial Ratio	2.00459990
Dispersion correction	-0.022449895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.90574	20.25554	-1.65020
y	-13.16987	11.84354	-1.32633
z	-1.44985	1.54220	0.09235
μ [Debye]			5.38648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41896032	Eh
Final Single Point Energy	-965.44141021
CPCM Dielectric	-0.03525332	Eh
Nuclear Repulsion	1781.79679273	Eh
Dispersion correction	-0.022449895	Eh

Report data

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