Allethrin_RS_CONF187_water

Title:	Allethrin_RS_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453811
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_CONF187_water
O	-0.047829	0.877016	0.526755
O	1.239075	1.314755	-1.242104
O	-3.466085	-1.466038	-1.417709
C	3.644848	1.223303	0.730389
C	3.386739	-0.197562	0.373594
C	2.230768	0.689751	0.855456
C	4.020234	2.232339	-0.326158
C	4.327476	1.482425	2.053386
C	3.457627	-0.699336	-1.021455
C	1.140921	1.008149	-0.075627
C	2.772754	-1.747509	-1.485823
C	-1.214635	1.072397	-0.278620
C	1.804529	-2.530081	-0.654119
C	2.925838	-2.219473	-2.898649
C	-1.484864	-0.074466	-1.246593
C	-2.396442	1.088121	0.654927
C	-3.327344	0.189222	0.298420
C	-2.853747	-0.577135	-0.858327
C	-2.435265	2.037897	1.791669
C	-4.635983	-0.114838	0.952061
C	-4.481110	-1.253973	1.917499
C	-5.033047	-2.451385	1.767391
H	3.671859	-0.923700	1.130081
H	1.895465	0.495221	1.867200
H	3.694265	3.231866	-0.033956
H	5.106786	2.260214	-0.426784
H	3.608129	2.022855	-1.308565
H	4.080644	2.475366	2.433400
H	4.037713	0.753225	2.810787
H	5.411835	1.429872	1.939205
H	4.137467	-0.186634	-1.695634
H	-1.141730	2.033764	-0.795081
H	2.176791	-3.543922	-0.482957
H	0.849174	-2.639105	-1.173586
H	1.608544	-2.080691	0.317773
H	3.656062	-1.630778	-3.453303
H	1.972295	-2.165095	-3.430153
H	3.237968	-3.266333	-2.932229
H	-0.758037	-0.884333	-1.145797
H	-1.476397	0.240540	-2.290464
H	-2.130522	3.036304	1.473194
H	-3.424041	2.102426	2.241394
H	-1.736026	1.729248	2.572044
H	-5.379067	-0.367289	0.192552
H	-5.003343	0.767695	1.480863
H	-3.850553	-1.056148	2.779582
H	-4.879757	-3.237850	2.495310
H	-5.663310	-2.688520	0.918191

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	1.339099
O1	C12	1.431167
O2	C10	1.210087
O3	C18	1.215736
C4	C6	1.516556
C4	C7	1.508430
C4	C8	1.511108
C4	C5	1.487542
C5	C9	1.484239
C5	H23	1.086666
C5	C6	1.534856
C6	H24	1.083465
C6	C10	1.468353
C7	H25	1.091188
C7	H26	1.091558
C7	H27	1.085743
C8	H28	1.091452
C8	H30	1.091620
C8	H29	1.090574
C9	H31	1.086077
C9	C11	1.335423
C11	C14	1.497418
C11	C13	1.497201
C12	C16	1.506129
C12	H32	1.093743
C12	C15	1.524890
C13	H33	1.093503
C13	H35	1.088547
C13	H34	1.092902
C14	H36	1.089693
C14	H38	1.092917
C14	H37	1.093022
C15	H39	1.092850
C15	C18	1.509062
C15	H40	1.090398
C16	C17	1.342272
C16	C19	1.481811
C17	C18	1.466172
C17	C20	1.494067
C19	H41	1.091380
C19	H43	1.092330
C19	H42	1.088161
C20	C21	1.501228
C20	H44	1.092135
C20	H45	1.092451
C21	H46	1.086243
C21	C22	1.327013
C22	H48	1.083792
C22	H47	1.082539

Solvation input


CPCM Dielectric	-0.03888050Eh
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	-965.41583103	Eh
Nuclear Repulsion	1840.08504577	Eh
Electronic Energy	-2805.50087680	Eh
One Electron Energy	-4966.95550444	Eh
Two Electron Energy	2161.45462764	Eh
Potential Energy	-1926.42489863	Eh
Kinetic Energy	961.00906760	Eh
Virial Ratio	2.00458556
Dispersion correction	-0.024026785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.85147	-11.93932	0.91215
y	-1.90224	3.17921	1.27697
z	4.94921	-2.85325	2.09595
μ [Debye]			6.65528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41583103	Eh
Final Single Point Energy	-965.43985781
CPCM Dielectric	-0.0388805	Eh
Nuclear Repulsion	1840.08504577	Eh
Dispersion correction	-0.024026785	Eh

Report data

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