Allethrin_RS_CONF203_gas

Title:	Allethrin_RS_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453650
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_CONF203_gas
O	0.104291	0.909182	0.735669
O	1.029220	2.306608	-0.739750
O	-2.421598	-1.663384	-1.900877
C	3.773412	1.421997	0.376668
C	3.205242	0.037600	0.266421
C	2.389506	1.168059	0.894724
C	4.035864	2.246490	-0.861367
C	4.824618	1.629847	1.444128
C	2.795083	-0.556784	-1.030751
C	1.143362	1.560828	0.193224
C	1.960840	-1.591295	-1.164049
C	-1.158127	1.040570	0.079861
C	1.291295	-2.267857	-0.006184
C	1.642227	-2.169817	-2.509608
C	-1.209031	0.347849	-1.278452
C	-2.150261	0.293578	0.935600
C	-2.697532	-0.742665	0.288077
C	-2.153982	-0.819318	-1.082245
C	-2.410218	0.733915	2.329132
C	-3.720552	-1.712643	0.789932
C	-5.104801	-1.143334	0.695549
C	-5.916259	-0.957282	1.727461
H	3.580317	-0.678469	0.992237
H	2.273056	1.101782	1.972076
H	4.016466	3.309762	-0.620639
H	5.030938	2.011945	-1.244633
H	3.318927	2.088010	-1.660297
H	4.856881	2.673449	1.761748
H	4.636162	1.020308	2.329403
H	5.814205	1.365276	1.067703
H	3.232691	-0.134355	-1.929307
H	-1.419680	2.101388	0.009530
H	0.220000	-2.375339	-0.189020
H	1.414208	-1.733016	0.932569
H	1.682461	-3.280316	0.124259
H	2.138142	-1.631197	-3.316102
H	0.565873	-2.156347	-2.700627
H	1.951314	-3.216734	-2.566188
H	-0.232592	0.002441	-1.619866
H	-1.593309	1.008721	-2.057047
H	-2.720297	1.781172	2.346087
H	-3.190635	0.148406	2.809164
H	-1.502627	0.664554	2.931083
H	-3.505028	-2.001668	1.820818
H	-3.658778	-2.621329	0.184950
H	-5.435509	-0.867930	-0.300900
H	-6.905574	-0.539374	1.602272
H	-5.627563	-1.223192	2.737504

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	1.428652
O1	C10	1.341103
O2	C10	1.199857
O3	C18	1.205912
C4	C8	1.512517
C4	C6	1.499354
C4	C7	1.510431
C4	C5	1.500509
C5	C9	1.484647
C5	H23	1.086391
C5	C6	1.529094
C6	H24	1.085652
C6	C10	1.482985
C7	H25	1.090355
C7	H26	1.091823
C7	H27	1.085082
C8	H29	1.091222
C8	H28	1.091343
C8	H30	1.091318
C9	C11	1.335643
C9	H31	1.085058
C11	C14	1.498910
C11	C13	1.498892
C12	C15	1.525604
C12	H32	1.094848
C12	C16	1.508183
C13	H35	1.093206
C13	H34	1.087391
C13	H33	1.092087
C14	H38	1.093056
C14	H36	1.089255
C14	H37	1.093256
C15	H39	1.090552
C15	H40	1.091161
C15	C18	1.514499
C16	C19	1.484387
C16	C17	1.338877
C17	C20	1.496424
C17	C18	1.476179
C19	H43	1.091273
C19	H41	1.092329
C19	H42	1.087337
C20	C21	1.499722
C20	H44	1.092114
C20	H45	1.093403
C21	C22	1.325866
C21	H46	1.085415
C22	H47	1.081232
C22	H48	1.083624

Total SCF energy

	Value	Units
Total Energy	-965.40061320	Eh
Nuclear Repulsion	1883.26344647	Eh
Electronic Energy	-2848.66405967	Eh
One Electron Energy	-5052.72584226	Eh
Two Electron Energy	2204.06178259	Eh
Potential Energy	-1926.44791677	Eh
Kinetic Energy	961.04730357	Eh
Virial Ratio	2.00452976
Dispersion correction	-0.026699423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.78060	-8.49853	0.28206
y	-3.27348	3.49626	0.22279
z	5.04862	-3.65091	1.39771
μ [Debye]			3.66829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4006132	Eh
Final Single Point Energy	-965.42731262
Nuclear Repulsion	1883.26344647	Eh
Dispersion correction	-0.026699423	Eh

Report data

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