Allethrin_CONF70_gas

Title:	Allethrin_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453298
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_CONF70_gas
O	0.377220	0.468451	-0.134384
O	-0.779543	0.302909	1.780950
O	4.680982	2.057621	-0.758692
C	-2.628856	-1.506752	0.006149
C	-3.245974	-0.151873	0.174209
C	-1.812117	-0.262488	-0.300221
C	-2.346611	-2.326076	1.241527
C	-3.012669	-2.354759	-1.183115
C	-4.268671	0.381141	-0.746195
C	-0.718894	0.192503	0.584034
C	-5.442129	0.921798	-0.410862
C	1.548978	0.933933	0.536655
C	-6.372335	1.446377	-1.463626
C	-5.945261	1.066928	0.993263
C	2.289536	1.939313	-0.335140
C	2.534049	-0.191046	0.753902
C	3.754667	0.123229	0.299575
C	3.728942	1.457938	-0.331317
C	2.111915	-1.438957	1.441153
C	5.016623	-0.675590	0.334530
C	5.206094	-1.416395	-0.958425
C	6.096855	-1.091246	-1.883943
H	-3.330409	0.164605	1.208079
H	-1.637238	-0.080512	-1.355009
H	-2.143110	-1.718029	2.119036
H	-3.209043	-2.956708	1.464675
H	-1.491417	-2.987488	1.084333
H	-2.241811	-3.100648	-1.384316
H	-3.946165	-2.884790	-0.986822
H	-3.151502	-1.774739	-2.094143
H	-4.027758	0.333530	-1.804255
H	1.266801	1.365063	1.501013
H	-7.340700	0.941621	-1.421201
H	-6.569950	2.511134	-1.316625
H	-5.971240	1.317522	-2.468173
H	-6.915502	0.576713	1.102416
H	-5.280600	0.643879	1.742641
H	-6.101080	2.119413	1.241945
H	2.214461	2.967489	0.018569
H	1.910932	1.918555	-1.359398
H	1.408160	-2.001237	0.822986
H	1.596746	-1.215672	2.376366
H	2.954891	-2.093115	1.655818
H	5.859460	-0.001443	0.499496
H	5.000020	-1.379168	1.170586
H	4.531299	-2.249204	-1.132249
H	6.178245	-1.644784	-2.809404
H	6.767288	-0.251176	-1.755079

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	1.428280
O1	C10	1.339305
O2	C10	1.203526
O3	C18	1.203598
C4	C7	1.509011
C4	C5	1.498258
C4	C8	1.510224
C4	C6	1.519578
C5	H23	1.084516
C5	C6	1.514353
C5	C9	1.475519
C6	H24	1.084562
C6	C10	1.477857
C7	H25	1.086810
C7	H27	1.092489
C7	H26	1.091458
C8	H28	1.091354
C8	H30	1.088885
C8	H29	1.091274
C9	C11	1.334827
C9	H31	1.086185
C11	C14	1.498590
C11	C13	1.499593
C12	C16	1.511006
C12	H32	1.093382
C12	C15	1.522906
C13	H35	1.089310
C13	H34	1.092872
C13	H33	1.092845
C14	H37	1.087342
C14	H38	1.092633
C14	H36	1.092517
C15	H39	1.089905
C15	C18	1.517770
C15	H40	1.092189
C16	C17	1.339810
C16	C19	1.485864
C17	C18	1.476528
C17	C20	1.493943
C19	H43	1.088399
C19	H42	1.090816
C19	H41	1.092502
C20	H45	1.092835
C20	C21	1.502140
C20	H44	1.091816
C21	C22	1.325051
C21	H46	1.085879
C22	H48	1.082499
C22	H47	1.081437

Total SCF energy

	Value	Units
Total Energy	-965.40644839	Eh
Nuclear Repulsion	1772.97878932	Eh
Electronic Energy	-2738.38523771	Eh
One Electron Energy	-4831.97924131	Eh
Two Electron Energy	2093.59400360	Eh
Potential Energy	-1926.44746886	Eh
Kinetic Energy	961.04102047	Eh
Virial Ratio	2.00454239
Dispersion correction	-0.022160481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.34358	21.05942	-1.28416
y	-10.58489	9.68214	-0.90275
z	-1.53315	1.57433	0.04117
μ [Debye]			3.99128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40644839	Eh
Final Single Point Energy	-965.42860887
Nuclear Repulsion	1772.97878932	Eh
Dispersion correction	-0.022160481	Eh

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