Prallethrin_RR_CONF12_gas

Title:	Prallethrin_RR_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445852
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_RR_CONF12_gas
O	0.335956	-1.034659	-0.074360
O	-0.759658	-1.131687	1.880975
O	4.858463	-1.476660	-0.889923
C	-3.204875	-1.713254	-0.019246
C	-3.241469	-0.307078	0.471485
C	-1.969707	-0.836463	-0.160035
C	-3.234067	-2.841134	0.982415
C	-3.902380	-2.048975	-1.316360
C	-4.037364	0.745997	-0.210378
C	-0.771354	-1.022154	0.682196
C	-3.646751	2.006196	-0.405208
C	1.606865	-1.161223	0.562408
C	-4.530710	3.001224	-1.093912
C	-2.314158	2.532791	0.033904
C	2.552471	-1.984858	-0.302482
C	2.269953	0.190007	0.685327
C	3.497389	0.188812	0.152209
C	3.803965	-1.133751	-0.421104
C	1.576030	1.318425	1.355088
C	4.485941	1.315459	0.103469
C	3.992165	2.462725	-0.647360
C	3.572191	3.406576	-1.257906
H	-3.176406	-0.211481	1.553159
H	-1.759984	-0.504144	-1.170271
H	-2.724837	-3.724001	0.591215
H	-4.268955	-3.122823	1.185145
H	-2.770863	-2.578541	1.930172
H	-4.957519	-2.267811	-1.139656
H	-3.455468	-2.932650	-1.774564
H	-3.850218	-1.236668	-2.041194
H	-5.028595	0.457481	-0.549066
H	1.476404	-1.600985	1.554576
H	2.134459	-2.140259	-1.299355
H	2.781393	-2.967206	0.110522
H	-4.762021	3.842296	-0.435943
H	-4.037060	3.421435	-1.973839
H	-5.472408	2.559299	-1.416781
H	-1.687489	2.774121	-0.829047
H	-2.434283	3.460295	0.598166
H	-1.767772	1.833097	0.662733
H	1.131598	0.997683	2.298020
H	0.761310	1.688784	0.728024
H	2.241987	2.157734	1.543358
H	4.748352	1.633741	1.116965
H	5.410893	0.952509	-0.351456
H	3.208362	4.241603	-1.806037

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	1.341145
O1	C12	1.427131
O2	C10	1.203829
O3	C18	1.203887
C4	C5	1.489794
C4	C6	1.521257
C4	C7	1.508738
C4	C8	1.510538
C5	C9	1.485716
C5	H23	1.087838
C5	C6	1.515402
C6	H24	1.083973
C6	C10	1.476443
C7	H26	1.091532
C7	H27	1.087086
C7	H25	1.091699
C8	H30	1.089930
C8	H28	1.091985
C8	H29	1.091129
C9	C11	1.333656
C9	H31	1.086504
C11	C14	1.498641
C11	C13	1.498592
C12	C16	1.510171
C12	H32	1.093073
C12	C15	1.523345
C13	H35	1.092625
C13	H36	1.092950
C13	H37	1.089191
C14	H38	1.093453
C14	H39	1.092284
C14	H40	1.087904
C15	H34	1.089947
C15	C18	1.518121
C15	H33	1.092080
C16	C19	1.484398
C16	C17	1.338213
C17	C18	1.473720
C17	C20	1.499648
C19	H42	1.092769
C19	H43	1.087835
C19	H41	1.090649
C20	C21	1.457319
C20	H45	1.092806
C20	H44	1.094229
C21	C22	1.200000
C22	H46	1.063057

Total SCF energy

	Value	Units
Total Energy	-964.14920211	Eh
Nuclear Repulsion	1780.09349501	Eh
Electronic Energy	-2744.24269711	Eh
One Electron Energy	-4844.67545077	Eh
Two Electron Energy	2100.43275366	Eh
Potential Energy	-1923.96740231	Eh
Kinetic Energy	959.81820020	Eh
Virial Ratio	2.00451231
Dispersion correction	-0.022584635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.48233	25.13959	-1.34274
y	6.41504	-5.84969	0.56535
z	-1.15060	1.22314	0.07254
μ [Debye]			3.70776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14920211	Eh
Final Single Point Energy	-964.17178674
Nuclear Repulsion	1780.09349501	Eh
Dispersion correction	-0.022584635	Eh

Report data

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