Allethrin_RS_CONF6_water

Title:	Allethrin_RS_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453854
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_CONF6_water
O	0.023443	1.599808	1.334058
O	0.150489	0.675631	-0.698331
O	-3.904485	1.687498	-1.208941
C	3.182878	1.309962	-0.582902
C	3.025343	0.000437	0.108248
C	2.147658	1.196732	0.519640
C	2.786956	1.490036	-2.027265
C	4.393818	2.134480	-0.210386
C	2.450692	-1.196551	-0.548523
C	0.701417	1.124416	0.280522
C	2.116618	-2.326118	0.083741
C	-1.404803	1.511508	1.347594
C	2.240133	-2.519071	1.563830
C	1.574257	-3.504664	-0.665505
C	-2.139414	2.360226	0.314482
C	-1.914733	0.108544	1.138440
C	-2.900952	0.065638	0.229320
C	-3.098096	1.396965	-0.344789
C	-1.334890	-1.032135	1.885539
C	-3.609758	-1.152559	-0.270701
C	-2.768636	-1.824927	-1.316903
C	-2.226992	-3.030787	-1.189333
H	3.777265	-0.213177	0.861425
H	2.419081	1.660040	1.460648
H	2.523320	2.531421	-2.219641
H	3.637332	1.246132	-2.666718
H	1.951428	0.874690	-2.346243
H	4.678510	1.993169	0.832795
H	5.249020	1.855980	-0.829069
H	4.204255	3.198256	-0.364959
H	2.319156	-1.159584	-1.625004
H	-1.656977	1.832487	2.359986
H	2.487282	-1.604252	2.100061
H	3.009355	-3.261562	1.794224
H	1.306902	-2.906626	1.979972
H	1.521453	-3.322889	-1.738795
H	0.569938	-3.756559	-0.313840
H	2.189810	-4.393122	-0.501771
H	-1.479302	2.808869	-0.428995
H	-2.694546	3.177973	0.776796
H	-1.018095	-0.739284	2.886582
H	-2.035983	-1.861282	1.969102
H	-0.450810	-1.411041	1.364283
H	-4.576593	-0.868053	-0.694200
H	-3.809295	-1.844918	0.549578
H	-2.585858	-1.249884	-2.220258
H	-1.614298	-3.458670	-1.972693
H	-2.385683	-3.637927	-0.305249

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	1.339994
O1	C12	1.431037
O2	C10	1.209580
O3	C18	1.217141
C4	C5	1.489081
C4	C6	1.516608
C4	C8	1.511613
C4	C7	1.508431
C5	C6	1.539706
C5	H23	1.085492
C5	C9	1.481335
C6	C10	1.467658
C6	H24	1.083430
C7	H26	1.091572
C7	H25	1.091327
C7	H27	1.085590
C8	H30	1.091534
C8	H28	1.090525
C8	H29	1.091651
C9	C11	1.336894
C9	H31	1.085117
C11	C13	1.497715
C11	C14	1.498164
C12	C15	1.525548
C12	H32	1.091585
C12	C16	1.507343
C13	H33	1.088816
C13	H35	1.092837
C13	H34	1.093653
C14	H38	1.093193
C14	H36	1.089854
C14	H37	1.093515
C15	H40	1.091153
C15	H39	1.090773
C15	C18	1.510490
C16	C17	1.342001
C16	C19	1.481730
C17	C18	1.463181
C17	C20	1.495470
C19	H41	1.090049
C19	H42	1.089036
C19	H43	1.094018
C20	H45	1.091803
C20	H44	1.093190
C20	C21	1.501367
C21	C22	1.328063
C21	H46	1.086339
C22	H48	1.084162
C22	H47	1.082650

Solvation input


CPCM Dielectric	-0.03958486Eh
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	-965.41233695	Eh
Nuclear Repulsion	1916.21004924	Eh
Electronic Energy	-2881.62238619	Eh
One Electron Energy	-5119.71008067	Eh
Two Electron Energy	2238.08769448	Eh
Potential Energy	-1926.41702729	Eh
Kinetic Energy	961.00469034	Eh
Virial Ratio	2.00458650
Dispersion correction	-0.027156996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.66517	-14.66784	1.99732
y	-13.72223	13.11997	-0.60225
z	1.03338	1.52574	2.55912
μ [Debye]			8.39221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41233695	Eh
Final Single Point Energy	-965.43949395
CPCM Dielectric	-0.03958486	Eh
Nuclear Repulsion	1916.21004924	Eh
Dispersion correction	-0.027156996	Eh

Report data

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