Allethrin_RS_CONF2_water

Title:	Allethrin_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453819
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_CONF2_water
O	0.338737	1.165172	0.323316
O	0.903748	1.750051	2.406467
O	-3.757917	1.118453	-1.773849
C	3.316069	1.450348	-0.346024
C	3.019544	0.010869	-0.103819
C	2.609841	1.055135	0.941401
C	2.610601	2.220723	-1.434764
C	4.746190	1.899978	-0.153851
C	2.047870	-0.761484	-0.914023
C	1.217154	1.363141	1.299812
C	1.594526	-1.972765	-0.582778
C	-1.055763	1.391584	0.549619
C	1.978952	-2.663564	0.692372
C	0.670942	-2.735984	-1.480015
C	-1.711332	1.897968	-0.727026
C	-1.761325	0.094579	0.860547
C	-2.820382	-0.098635	0.057338
C	-2.893977	0.982096	-0.929137
C	-1.301114	-0.786529	1.959088
C	-3.790719	-1.237346	0.086338
C	-3.238142	-2.443419	-0.613330
C	-3.043174	-3.621220	-0.032893
H	3.864355	-0.575812	0.246421
H	3.242746	1.086237	1.820532
H	1.602480	1.878349	-1.648640
H	2.553915	3.279513	-1.177179
H	3.183585	2.141237	-2.360202
H	4.792265	2.958511	0.108608
H	5.246251	1.338151	0.635758
H	5.316465	1.760364	-1.074053
H	1.722233	-0.327844	-1.854177
H	-1.191189	2.094428	1.374166
H	2.246121	-1.966635	1.486332
H	2.835919	-3.324966	0.534921
H	1.164529	-3.291281	1.057514
H	1.092491	-3.711445	-1.736984
H	0.462108	-2.202827	-2.407602
H	-0.281444	-2.932675	-0.980243
H	-1.038863	1.805608	-1.583376
H	-2.024343	2.940240	-0.667836
H	-1.997665	-1.599754	2.150362
H	-0.333140	-1.231915	1.714065
H	-1.164961	-0.221267	2.881988
H	-4.717629	-0.925396	-0.402802
H	-4.045572	-1.491391	1.116788
H	-2.980530	-2.311934	-1.660220
H	-2.638625	-4.461980	-0.581696
H	-3.285322	-3.790173	1.010249

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	1.430771
O1	C10	1.328289
O2	C10	1.213511
O3	C18	1.215946
C4	C8	1.511405
C4	C7	1.508813
C4	C5	1.489527
C4	C6	1.520662
C5	H23	1.086540
C5	C9	1.482265
C5	C6	1.533243
C6	H24	1.083701
C6	C10	1.470681
C7	H27	1.091359
C7	H26	1.091146
C7	H25	1.085942
C8	H28	1.091558
C8	H29	1.090501
C8	H30	1.091548
C9	H31	1.085344
C9	C11	1.335083
C11	C14	1.496845
C11	C13	1.500331
C12	H32	1.091883
C12	C16	1.508879
C12	C15	1.521847
C13	H33	1.089707
C13	H35	1.091165
C13	H34	1.093909
C14	H36	1.093280
C14	H37	1.090085
C14	H38	1.093389
C15	H40	1.089867
C15	H39	1.092740
C15	C18	1.509410
C16	C19	1.481532
C16	C17	1.343160
C17	C18	1.465104
C17	C20	1.496348
C19	H43	1.090781
C19	H42	1.093334
C19	H41	1.087706
C20	H45	1.091474
C20	H44	1.093496
C20	C21	1.499830
C21	C22	1.327454
C21	H46	1.086108
C22	H48	1.084125
C22	H47	1.082461

Solvation input


CPCM Dielectric	-0.03555983Eh
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	-965.41207374	Eh
Nuclear Repulsion	1909.41307045	Eh
Electronic Energy	-2874.82514418	Eh
One Electron Energy	-5104.70692315	Eh
Two Electron Energy	2229.88177896	Eh
Potential Energy	-1926.41884875	Eh
Kinetic Energy	961.00677501	Eh
Virial Ratio	2.00458405
Dispersion correction	-0.027647109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.75754	-11.11704	1.64051
y	-12.52698	11.59936	-0.92762
z	-2.08735	2.46421	0.37686
μ [Debye]			4.88512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41207374	Eh
Final Single Point Energy	-965.43972085
CPCM Dielectric	-0.03555983	Eh
Nuclear Repulsion	1909.41307045	Eh
Dispersion correction	-0.027647109	Eh

Report data

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