Prallethrin_RS_CONF88_water

Title:	Prallethrin_RS_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409669
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_CONF88_water
O	-0.580029	-0.041025	1.302846
O	-1.798801	-1.304621	2.676311
O	2.969168	-2.151732	0.089893
C	-2.997361	0.619283	-0.305463
C	-2.572482	-0.720611	-0.809065
C	-2.802015	-0.512530	0.689483
C	-2.091059	1.827326	-0.355187
C	-4.448664	0.984566	-0.523894
C	-1.224074	-1.055787	-1.337792
C	-1.701383	-0.656387	1.655537
C	-0.659576	-0.549160	-2.436213
C	0.619275	-0.302009	2.043560
C	0.689589	-1.015569	-2.893762
C	-1.289523	0.497551	-3.301188
C	1.213130	-1.662118	1.698042
C	1.612750	0.698661	1.507235
C	2.542511	0.107467	0.744528
C	2.332129	-1.344198	0.735810
C	1.459291	2.140027	1.804372
C	3.641008	0.772743	-0.029380
C	3.120337	1.592144	-1.117317
C	2.667850	2.257214	-2.010885
H	-3.372744	-1.307981	-1.254358
H	-3.716297	-0.945464	1.077726
H	-2.389452	2.457876	-1.194242
H	-2.195173	2.428619	0.549781
H	-1.040042	1.590171	-0.490294
H	-4.584342	1.427084	-1.512840
H	-5.104122	0.115698	-0.455395
H	-4.783557	1.714356	0.215597
H	-0.684875	-1.839436	-0.811970
H	0.441062	-0.163953	3.111622
H	0.502540	-2.370709	1.272260
H	1.642299	-2.131046	2.586510
H	1.118369	-1.761100	-2.224234
H	0.635287	-1.449868	-3.895180
H	1.389114	-0.177961	-2.957404
H	-1.317987	0.161417	-4.340761
H	-2.306176	0.748355	-3.004626
H	-0.696409	1.415786	-3.292798
H	0.511823	2.518488	1.414153
H	2.263057	2.742789	1.387108
H	1.435460	2.295658	2.885253
H	4.244857	1.397288	0.634128
H	4.316637	0.017346	-0.437096
H	2.271735	2.862463	-2.795296

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	1.326837
O1	C12	1.433562
O2	C10	1.213127
O3	C18	1.214553
C4	C8	1.512423
C4	C7	1.511034
C4	C6	1.519565
C4	C5	1.493135
C5	C9	1.486640
C5	H23	1.087984
C5	C6	1.530238
C6	H24	1.083548
C6	C10	1.471511
C7	H26	1.091494
C7	H27	1.085879
C7	H25	1.091167
C8	H30	1.091601
C8	H28	1.091900
C8	H29	1.090527
C9	C11	1.334862
C9	H31	1.086890
C11	C14	1.496870
C11	C13	1.499045
C12	H32	1.091593
C12	C15	1.523792
C12	C16	1.508634
C13	H35	1.089925
C13	H36	1.092887
C13	H37	1.093148
C14	H38	1.092936
C14	H39	1.088318
C14	H40	1.093165
C15	C18	1.509676
C15	H34	1.092454
C15	H33	1.090105
C16	C17	1.340033
C16	C19	1.479654
C17	C20	1.499407
C17	C18	1.466856
C19	H42	1.087875
C19	H41	1.092337
C19	H43	1.092288
C20	C21	1.458123
C20	H44	1.093130
C20	H45	1.092397
C21	C22	1.202300
C22	H46	1.067021

Solvation input


CPCM Dielectric	-0.04033248Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.15563531	Eh
Nuclear Repulsion	1906.54342580	Eh
Electronic Energy	-2870.69906110	Eh
One Electron Energy	-5098.07372460	Eh
Two Electron Energy	2227.37466350	Eh
Potential Energy	-1923.93445192	Eh
Kinetic Energy	959.77881662	Eh
Virial Ratio	2.00456024
Dispersion correction	-0.028162372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.64991	10.10893	-0.54099
y	10.96279	-8.65035	2.31244
z	-12.67420	12.63894	-0.03526
μ [Debye]			6.03712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15563531	Eh
Final Single Point Energy	-964.18379768
CPCM Dielectric	-0.04033248	Eh
Nuclear Repulsion	1906.5434258	Eh
Dispersion correction	-0.028162372	Eh

Report data

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