Prallethrin_RS_CONF32_gas

Title:	Prallethrin_RS_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416599
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF32_gas
O	-0.509007	-0.224410	0.430710
O	-1.396223	-0.376907	2.480584
O	3.631189	-0.949222	-1.265278
C	-3.161144	1.051081	-0.383011
C	-3.174258	-0.384334	-0.788736
C	-2.842992	-0.010147	0.654346
C	-2.101050	1.994482	-0.898068
C	-4.498560	1.732686	-0.201926
C	-2.195056	-0.966501	-1.741317
C	-1.527128	-0.217695	1.295548
C	-1.919175	-2.265953	-1.854457
C	0.810481	-0.497359	0.897448
C	-0.968149	-2.775468	-2.895004
C	-2.508337	-3.313082	-0.959994
C	1.539929	-1.383586	-0.105656
C	1.613847	0.779314	0.953489
C	2.717646	0.704278	0.200002
C	2.770109	-0.590679	-0.503962
C	1.152589	1.920150	1.783899
C	3.792676	1.735322	0.017541
C	4.473468	2.076868	1.259668
C	5.025201	2.361160	2.286707
H	-4.168106	-0.817447	-0.871131
H	-3.635243	-0.187525	1.372510
H	-2.433330	2.439270	-1.838027
H	-1.946367	2.812165	-0.191137
H	-1.139207	1.524028	-1.077926
H	-4.855528	2.135896	-1.151344
H	-5.259847	1.047052	0.171909
H	-4.423505	2.560697	0.504992
H	-1.704334	-0.277506	-2.421543
H	0.760083	-0.949075	1.891216
H	0.922047	-1.585933	-0.982073
H	1.833861	-2.347369	0.312248
H	-1.462935	-3.478206	-3.570089
H	-0.549292	-1.971703	-3.499360
H	-0.137924	-3.321776	-2.438980
H	-3.156693	-2.900861	-0.189387
H	-3.087936	-4.039775	-1.535065
H	-1.718008	-3.877308	-0.458182
H	0.871749	1.583392	2.782792
H	0.259363	2.372126	1.345561
H	1.910913	2.693719	1.881130
H	4.522787	1.354057	-0.700791
H	3.374266	2.643942	-0.425354
H	5.520923	2.603904	3.195303

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	1.425971
O1	C10	1.335874
O2	C10	1.202828
O3	C18	1.203999
C4	C8	1.511972
C4	C7	1.509665
C4	C6	1.517740
C4	C5	1.491711
C5	H23	1.087249
C5	C9	1.484980
C5	C6	1.527167
C6	C10	1.478416
C6	H24	1.083921
C7	H25	1.091682
C7	H27	1.085734
C7	H26	1.091917
C8	H30	1.091315
C8	H29	1.090598
C8	H28	1.091512
C9	C11	1.333224
C9	H31	1.085463
C11	C13	1.498931
C11	C14	1.497884
C12	C16	1.509447
C12	C15	1.524372
C12	H32	1.092777
C13	H36	1.089369
C13	H37	1.093473
C13	H35	1.092883
C14	H38	1.088176
C14	H40	1.093063
C14	H39	1.093034
C15	H34	1.090833
C15	H33	1.091251
C15	C18	1.516803
C16	C19	1.484536
C16	C17	1.338561
C17	C18	1.474867
C17	C20	1.500678
C19	H43	1.087620
C19	H41	1.090901
C19	H42	1.092829
C20	C21	1.457056
C20	H44	1.092898
C20	H45	1.093990
C21	C22	1.200017
C22	H46	1.063114

Total SCF energy

	Value	Units
Total Energy	-964.14246930	Eh
Nuclear Repulsion	1841.57718714	Eh
Electronic Energy	-2805.71965643	Eh
One Electron Energy	-4967.57278789	Eh
Two Electron Energy	2161.85313146	Eh
Potential Energy	-1923.97076366	Eh
Kinetic Energy	959.82829437	Eh
Virial Ratio	2.00449474
Dispersion correction	-0.024986283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.13903	16.93399	-1.20504
y	0.09424	0.39535	0.48959
z	-7.87356	7.68365	-0.18991
μ [Debye]			3.34117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1424693	Eh
Final Single Point Energy	-964.16745558
Nuclear Repulsion	1841.57718714	Eh
Dispersion correction	-0.024986283	Eh

Report data

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