Allethrin_RS_CONF108_gas

Title:	Allethrin_RS_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453616
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_CONF108_gas
O	0.208718	0.958109	0.522657
O	0.981504	2.231087	2.194438
O	-3.867646	1.542035	-1.434192
C	2.978003	1.313285	-0.726633
C	2.963296	-0.006758	-0.025963
C	2.541943	1.257707	0.724273
C	2.005261	1.620564	-1.839771
C	4.330102	1.949384	-0.957548
C	2.054406	-1.114714	-0.392970
C	1.182469	1.541984	1.230495
C	2.060009	-2.328038	0.164978
C	-1.152109	1.203584	0.877172
C	2.921627	-2.712795	1.330130
C	1.180775	-3.425101	-0.355477
C	-1.864306	2.064175	-0.161853
C	-1.879298	-0.115545	0.859433
C	-2.931347	-0.101741	0.030914
C	-3.021599	1.206780	-0.646632
C	-1.400490	-1.235795	1.707147
C	-3.896004	-1.201398	-0.250614
C	-3.388558	-2.251795	-1.197169
C	-2.178259	-2.313419	-1.733725
H	3.944035	-0.344352	0.294752
H	3.277919	1.631844	1.426333
H	1.825843	2.695538	-1.900310
H	2.433120	1.307322	-2.793795
H	1.041359	1.132216	-1.736885
H	4.244501	3.034753	-1.033201
H	5.029122	1.728770	-0.149987
H	4.772367	1.583235	-1.885904
H	1.376021	-0.945431	-1.221616
H	-1.191672	1.649611	1.873794
H	3.655699	-3.470058	1.041101
H	2.314836	-3.159143	2.122236
H	3.457402	-1.872771	1.767750
H	1.774985	-4.292702	-0.653805
H	0.595357	-3.109720	-1.217379
H	0.483108	-3.774764	0.410007
H	-1.210279	2.311971	-0.999803
H	-2.232948	3.007041	0.243687
H	-1.300322	-0.919433	2.747855
H	-2.065638	-2.095814	1.665969
H	-0.409670	-1.558536	1.379324
H	-4.810566	-0.770656	-0.668339
H	-4.200121	-1.687878	0.682253
H	-4.111408	-3.021537	-1.448904
H	-1.910520	-3.112478	-2.411302
H	-1.415074	-1.573943	-1.525620

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	1.427511
O1	C10	1.337960
O2	C10	1.201847
O3	C18	1.203512
C4	C8	1.511991
C4	C6	1.516036
C4	C7	1.509875
C4	C5	1.494546
C5	C9	1.479304
C5	H23	1.085669
C5	C6	1.529465
C6	C10	1.478257
C6	H24	1.083756
C7	H27	1.085438
C7	H26	1.091488
C7	H25	1.091524
C8	H29	1.090621
C8	H28	1.091365
C8	H30	1.091562
C9	C11	1.335475
C9	H31	1.084213
C11	C13	1.499334
C11	C14	1.499157
C12	H32	1.092594
C12	C16	1.506393
C12	C15	1.525587
C13	H35	1.088212
C13	H34	1.093094
C13	H33	1.093548
C14	H36	1.093077
C14	H37	1.088602
C14	H38	1.093146
C15	C18	1.519692
C15	H39	1.091473
C15	H40	1.090576
C16	C17	1.339194
C16	C19	1.484195
C17	C18	1.476293
C17	C20	1.489653
C19	H41	1.092333
C19	H43	1.092407
C19	H42	1.088003
C20	H45	1.095167
C20	C21	1.502266
C20	H44	1.093827
C21	C22	1.325335
C21	H46	1.085535
C22	H47	1.081337
C22	H48	1.082859

Total SCF energy

	Value	Units
Total Energy	-965.39931835	Eh
Nuclear Repulsion	1903.08698309	Eh
Electronic Energy	-2868.48630144	Eh
One Electron Energy	-5091.96852588	Eh
Two Electron Energy	2223.48222444	Eh
Potential Energy	-1926.44915998	Eh
Kinetic Energy	961.04984163	Eh
Virial Ratio	2.00452576
Dispersion correction	-0.027290520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.15534	-13.14522	1.01011
y	-14.92184	13.74560	-1.17624
z	-3.73578	3.97592	0.24014
μ [Debye]			3.98790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39931835	Eh
Final Single Point Energy	-965.42660887
Nuclear Repulsion	1903.08698309	Eh
Dispersion correction	-0.027290520	Eh

Report data

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