Prallethrin_RR_CONF52_water

Title:	Prallethrin_RR_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409813
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_CONF52_water
O	0.332255	-1.066417	-0.098916
O	-0.765402	-1.183664	1.851288
O	4.827915	-1.335615	-1.020180
C	-3.244499	-1.731152	0.009962
C	-3.225127	-0.299723	0.410214
C	-1.973696	-0.916617	-0.196907
C	-3.312624	-2.800058	1.073173
C	-3.958156	-2.119058	-1.262380
C	-3.965129	0.756940	-0.323394
C	-0.779530	-1.075230	0.645474
C	-3.534142	2.015969	-0.441396
C	1.611511	-1.182023	0.532394
C	-4.347435	3.064902	-1.132160
C	-2.217136	2.460482	0.128788
C	2.569840	-1.944675	-0.370420
C	2.238152	0.179002	0.706135
C	3.456107	0.235199	0.146638
C	3.773657	-1.044496	-0.490160
C	1.542065	1.260288	1.441375
C	4.398410	1.401035	0.140713
C	3.888617	2.516110	-0.647151
C	3.450725	3.440347	-1.278914
H	-3.136347	-0.133630	1.481864
H	-1.766350	-0.655776	-1.228193
H	-2.762187	-3.692516	0.769795
H	-4.353534	-3.093812	1.223246
H	-2.927574	-2.476261	2.037248
H	-3.854121	-1.369807	-2.047152
H	-5.024734	-2.258913	-1.074800
H	-3.566026	-3.060708	-1.650519
H	-4.928951	0.488731	-0.746521
H	1.508400	-1.669243	1.503903
H	2.145487	-2.105412	-1.364110
H	2.847364	-2.920991	0.026686
H	-4.565828	3.896232	-0.456562
H	-3.799278	3.492498	-1.975498
H	-5.294337	2.674828	-1.504625
H	-1.410762	1.766657	-0.115593
H	-1.930541	3.444090	-0.243467
H	-2.255038	2.527774	1.219037
H	0.697872	1.638919	0.859398
H	2.199209	2.100382	1.656952
H	1.135927	0.889295	2.383036
H	4.584128	1.741650	1.162356
H	5.367205	1.092396	-0.257342
H	3.064819	4.259798	-1.842086

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	1.338006
O1	C12	1.431228
O2	C10	1.210762
O3	C18	1.215373
C4	C5	1.486461
C4	C6	1.523549
C4	C7	1.509178
C4	C8	1.509514
C5	C9	1.484022
C5	H23	1.088073
C5	C6	1.521589
C6	H24	1.083781
C6	C10	1.469965
C7	H26	1.091928
C7	H27	1.087451
C7	H25	1.091559
C8	H28	1.089985
C8	H29	1.091941
C8	H30	1.091386
C9	C11	1.335975
C9	H31	1.086244
C11	C14	1.502400
C11	C13	1.496282
C12	H32	1.091717
C12	C16	1.508394
C12	C15	1.521547
C13	H35	1.093269
C13	H36	1.092947
C13	H37	1.089730
C14	H38	1.091492
C14	H40	1.092981
C14	H39	1.090044
C15	H34	1.089911
C15	C18	1.507924
C15	H33	1.092397
C16	C17	1.341495
C16	C19	1.481315
C17	C20	1.499048
C17	C18	1.464230
C19	H41	1.093033
C19	H42	1.088150
C19	H43	1.090555
C20	C21	1.457399
C20	H45	1.091911
C20	H44	1.092824
C21	C22	1.202118
C22	H46	1.066577

Solvation input


CPCM Dielectric	-0.03710552Eh
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	-964.16090365	Eh
Nuclear Repulsion	1784.07317325	Eh
Electronic Energy	-2748.23407690	Eh
One Electron Energy	-4852.72008127	Eh
Two Electron Energy	2104.48600437	Eh
Potential Energy	-1923.93157451	Eh
Kinetic Energy	959.77067086	Eh
Virial Ratio	2.00457425
Dispersion correction	-0.022767170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.11357	24.26034	-1.85323
y	6.12300	-5.39777	0.72523
z	-0.20765	0.50637	0.29872
μ [Debye]			5.11505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16090365	Eh
Final Single Point Energy	-964.18367082
CPCM Dielectric	-0.03710552	Eh
Nuclear Repulsion	1784.07317325	Eh
Dispersion correction	-0.022767170	Eh

Report data

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