Prallethrin_RS_CONF99_gas

Title:	Prallethrin_RS_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445719
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_CONF99_gas
O	-0.471990	-0.305440	0.792179
O	-1.491874	-0.732743	2.728402
O	3.807394	-1.737296	1.912022
C	-3.425516	0.227543	-0.080067
C	-2.882123	-0.992884	-0.758807
C	-2.769921	-0.866814	0.745778
C	-2.744632	1.563731	-0.245516
C	-4.924065	0.343981	0.066863
C	-1.719734	-0.995071	-1.685887
C	-1.535856	-0.635145	1.531438
C	-1.703152	-0.423376	-2.890725
C	0.729083	0.030172	1.481346
C	-0.502624	-0.535610	-3.782470
C	-2.849893	0.349947	-3.466774
C	1.455371	-1.151324	2.116388
C	1.690866	0.579549	0.458607
C	2.895491	0.005674	0.556949
C	2.871299	-1.056917	1.580106
C	1.262892	1.644566	-0.483473
C	4.143508	0.316276	-0.215169
C	4.588461	1.694713	-0.055839
C	4.947804	2.831886	0.075293
H	-3.644540	-1.717991	-1.038538
H	-3.465044	-1.468801	1.319820
H	-1.691536	1.480321	-0.496528
H	-3.225294	2.126742	-1.047253
H	-2.836187	2.156305	0.666943
H	-5.187375	0.951393	0.934357
H	-5.361583	0.818609	-0.814391
H	-5.399966	-0.629885	0.186835
H	-0.847367	-1.560139	-1.379778
H	0.507086	0.800993	2.227785
H	1.020534	-2.102974	1.803101
H	1.438152	-1.137843	3.204933
H	-0.122888	0.451696	-4.058307
H	0.308975	-1.087829	-3.310059
H	-0.753335	-1.042284	-4.717669
H	-3.726990	0.354739	-2.823232
H	-2.565329	1.387561	-3.659013
H	-3.147624	-0.071178	-4.430214
H	2.104936	2.100260	-0.999421
H	0.718513	2.433671	0.038718
H	0.579907	1.230950	-1.229991
H	4.935678	-0.358572	0.118813
H	3.992689	0.107197	-1.278437
H	5.276401	3.835005	0.201696

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	1.424838
O1	C10	1.336795
O2	C10	1.201741
O3	C18	1.203893
C4	C7	1.508766
C4	C8	1.510230
C4	C5	1.498468
C4	C6	1.519685
C5	C6	1.514021
C5	C9	1.486819
C5	H23	1.088719
C6	C10	1.481165
C6	H24	1.084024
C7	H25	1.085806
C7	H27	1.091837
C7	H26	1.091238
C8	H28	1.091250
C8	H29	1.092384
C8	H30	1.090546
C9	C11	1.333696
C9	H31	1.083526
C11	C13	1.499691
C11	C14	1.498291
C12	C15	1.525354
C12	H32	1.095728
C12	C16	1.507593
C13	H36	1.089409
C13	H35	1.093187
C13	H37	1.092782
C14	H40	1.092798
C14	H39	1.092966
C14	H38	1.087873
C15	C18	1.517024
C15	H34	1.088765
C15	H33	1.092186
C16	C19	1.484903
C16	C17	1.337956
C17	C20	1.500062
C17	C18	1.475308
C19	H42	1.091659
C19	H41	1.087611
C19	H43	1.093085
C20	C21	1.457209
C20	H45	1.094075
C20	H44	1.092931
C21	C22	1.199786
C22	H46	1.063109

Total SCF energy

	Value	Units
Total Energy	-964.14241074	Eh
Nuclear Repulsion	1831.23988784	Eh
Electronic Energy	-2795.38229858	Eh
One Electron Energy	-4946.74439974	Eh
Two Electron Energy	2151.36210115	Eh
Potential Energy	-1923.97082401	Eh
Kinetic Energy	959.82841326	Eh
Virial Ratio	2.00449455
Dispersion correction	-0.025336981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.95286	18.68040	-1.27246
y	8.46227	-7.47350	0.98877
z	-19.63967	18.07568	-1.56399
μ [Debye]			5.70796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14241074	Eh
Final Single Point Energy	-964.16774773
Nuclear Repulsion	1831.23988784	Eh
Dispersion correction	-0.025336981	Eh

Report data

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