Prallethrin_RR_CONF54_water

Title:	Prallethrin_RR_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416629
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_CONF54_water
O	0.494620	-1.113618	-0.129362
O	-0.680628	-1.117229	1.779633
O	5.013527	-1.438521	-0.885919
C	-3.117381	-1.623867	-0.121485
C	-3.031298	-0.161343	0.176038
C	-1.796595	-0.902354	-0.328057
C	-3.313436	-2.576647	1.032110
C	-3.789629	-2.099853	-1.387897
C	-3.658116	0.875506	-0.663588
C	-0.643024	-1.059164	0.571190
C	-4.096874	2.069259	-0.249025
C	1.748223	-1.206671	0.554487
C	-4.755790	3.016665	-1.206299
C	-4.002999	2.577977	1.158068
C	2.733816	-2.014502	-0.278074
C	2.375022	0.159954	0.685794
C	3.613885	0.183633	0.172580
C	3.945213	-1.122909	-0.400600
C	1.655828	1.278713	1.337120
C	4.565380	1.341812	0.148769
C	4.184151	2.342843	-0.841009
C	3.848643	3.156939	-1.659631
H	-2.991780	0.060050	1.237047
H	-1.534424	-0.733166	-1.366128
H	-2.819554	-3.531523	0.842759
H	-4.379441	-2.778522	1.152425
H	-2.949515	-2.187351	1.979669
H	-3.463664	-3.113760	-1.626232
H	-3.565374	-1.475671	-2.251778
H	-4.873699	-2.122455	-1.262568
H	-3.779214	0.634524	-1.715438
H	1.605879	-1.647210	1.543270
H	2.341149	-2.219242	-1.276668
H	2.993952	-2.971734	0.173516
H	-4.191979	3.949752	-1.284474
H	-4.852500	2.594516	-2.206254
H	-5.755162	3.290146	-0.857531
H	-4.987434	2.588961	1.633165
H	-3.335799	1.999267	1.793792
H	-3.648079	3.610781	1.164107
H	0.784893	1.574511	0.746951
H	2.286426	2.157226	1.458074
H	1.285861	0.980426	2.319286
H	4.611454	1.814380	1.132997
H	5.575392	0.986693	-0.067821
H	3.557192	3.886598	-2.381402

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	1.337151
O1	C12	1.431024
O2	C10	1.210421
O3	C18	1.215089
C4	C5	1.494960
C4	C7	1.508976
C4	C6	1.519121
C4	C8	1.510721
C5	H23	1.084581
C5	C6	1.525680
C5	C9	1.474086
C6	H24	1.083951
C6	C10	1.471041
C7	H26	1.091602
C7	H27	1.087133
C7	H25	1.091587
C8	H29	1.089121
C8	H30	1.091525
C8	H28	1.091359
C9	C11	1.337691
C9	H31	1.085875
C11	C14	1.499172
C11	C13	1.499374
C12	H32	1.091800
C12	C16	1.509232
C12	C15	1.522216
C13	H35	1.092998
C13	H37	1.093241
C13	H36	1.089712
C14	H40	1.092103
C14	H39	1.088212
C14	H38	1.093138
C15	H34	1.089907
C15	C18	1.509117
C15	H33	1.092381
C16	C17	1.341168
C16	C19	1.480908
C17	C20	1.499096
C17	C18	1.464707
C19	H41	1.092851
C19	H42	1.088149
C19	H43	1.091101
C20	C21	1.458444
C20	H45	1.092312
C20	H44	1.092771
C21	C22	1.202273
C22	H46	1.066911

Solvation input


CPCM Dielectric	-0.03829815Eh
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	-964.16362464	Eh
Nuclear Repulsion	1752.82467170	Eh
Electronic Energy	-2716.98829633	Eh
One Electron Energy	-4790.36424620	Eh
Two Electron Energy	2073.37594987	Eh
Potential Energy	-1923.92458921	Eh
Kinetic Energy	959.76096457	Eh
Virial Ratio	2.00458725
Dispersion correction	-0.020948660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.21324	28.17170	-2.04154
y	6.87037	-6.15906	0.71131
z	1.02475	-0.68748	0.33727
μ [Debye]			5.56161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16362464	Eh
Final Single Point Energy	-964.1845733
CPCM Dielectric	-0.03829815	Eh
Nuclear Repulsion	1752.8246717	Eh
Dispersion correction	-0.020948660	Eh

Report data

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