Prallethrin_RR_CONF42_gas

Title:	Prallethrin_RR_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416697
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_CONF42_gas
O	0.400640	-1.515759	-0.204584
O	0.081068	0.687260	-0.439661
O	4.194904	0.397352	-2.339076
C	-2.580851	-0.046522	1.083141
C	-2.853545	0.232609	-0.363543
C	-1.777096	-0.754589	0.002704
C	-1.951654	1.031767	1.930649
C	-3.550988	-0.914836	1.845369
C	-4.082972	-0.242322	-1.048224
C	-0.360022	-0.414716	-0.243889
C	-5.219432	0.450333	-1.133162
C	1.807399	-1.394299	-0.388473
C	-6.407217	-0.083291	-1.874490
C	-5.403040	1.802624	-0.514777
C	2.275106	-0.985112	-1.782304
C	2.489321	-0.430775	0.552784
C	3.439316	0.270184	-0.076097
C	3.427903	-0.034056	-1.516851
C	2.134451	-0.396475	1.994811
C	4.405971	1.262003	0.500202
C	5.270186	0.699480	1.529883
C	5.974583	0.233071	2.382237
H	-2.464192	1.184993	-0.713484
H	-2.013973	-1.806189	-0.120406
H	-2.734750	1.637883	2.390519
H	-1.307717	1.698970	1.362498
H	-1.361432	0.598416	2.741448
H	-3.983641	-1.699803	1.226588
H	-4.377736	-0.314487	2.229822
H	-3.058110	-1.389178	2.695916
H	-4.036177	-1.216794	-1.525743
H	2.163681	-2.401834	-0.154921
H	1.502920	-0.449552	-2.336250
H	2.594459	-1.826263	-2.397509
H	-6.694317	0.585866	-2.689300
H	-6.216380	-1.066917	-2.301668
H	-7.276984	-0.164081	-1.217855
H	-6.268520	1.807874	0.152155
H	-4.538759	2.127141	0.061304
H	-5.598913	2.557042	-1.280840
H	2.930873	0.033756	2.598204
H	1.918338	-1.395302	2.376028
H	1.236558	0.206623	2.147673
H	5.023588	1.655587	-0.310975
H	3.862714	2.117127	0.912894
H	6.609274	-0.178560	3.129157

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	1.423917
O1	C10	1.338823
O2	C10	1.203012
O3	C18	1.204349
C4	C5	1.498389
C4	C7	1.508929
C4	C8	1.508684
C4	C6	1.521422
C5	H23	1.086780
C5	C9	1.485206
C5	C6	1.505802
C6	H24	1.084956
C6	C10	1.477979
C7	H26	1.087479
C7	H25	1.091832
C7	H27	1.092497
C8	H30	1.091494
C8	H29	1.091666
C8	H28	1.089152
C9	H31	1.086191
C9	C11	1.333614
C11	C14	1.498267
C11	C13	1.498384
C12	C15	1.526089
C12	H32	1.093897
C12	C16	1.509755
C13	H36	1.089229
C13	H37	1.092791
C13	H35	1.092755
C14	H40	1.092870
C14	H39	1.088192
C14	H38	1.092649
C15	C18	1.517865
C15	H34	1.089953
C15	H33	1.090849
C16	C19	1.485446
C16	C17	1.337657
C17	C18	1.472571
C17	C20	1.500082
C19	H42	1.090728
C19	H43	1.092385
C19	H41	1.087874
C20	H45	1.093929
C20	H44	1.092871
C20	C21	1.457238
C21	C22	1.200092
C22	H46	1.063091

Total SCF energy

	Value	Units
Total Energy	-964.14608043	Eh
Nuclear Repulsion	1772.03278384	Eh
Electronic Energy	-2736.17886427	Eh
One Electron Energy	-4828.74210531	Eh
Two Electron Energy	2092.56324104	Eh
Potential Energy	-1923.97345190	Eh
Kinetic Energy	959.82737147	Eh
Virial Ratio	2.00449946
Dispersion correction	-0.022879748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.27869	30.62657	-1.65212
y	2.24020	-2.97112	-0.73092
z	8.68355	-7.52758	1.15598
μ [Debye]			5.45156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14608043	Eh
Final Single Point Energy	-964.16896018
Nuclear Repulsion	1772.03278384	Eh
Dispersion correction	-0.022879748	Eh

Report data

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