Allethrin_CONF167_water

Title:	Allethrin_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453402
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF167_water
O	0.084104	0.304197	-0.198654
O	-0.826961	-0.515381	1.678898
O	4.256331	2.240286	-0.735312
C	-2.839258	-1.774176	-0.396791
C	-3.462617	-0.614811	0.297174
C	-2.097738	-0.442976	-0.347179
C	-2.359596	-2.949910	0.418318
C	-3.342176	-2.171013	-1.763338
C	-4.635421	0.116180	-0.247763
C	-0.915278	-0.241244	0.502527
C	-4.927035	1.389986	0.028624
C	1.331900	0.576141	0.443641
C	-6.145778	2.054307	-0.533003
C	-4.077561	2.255207	0.906787
C	1.943646	1.855072	-0.107447
C	2.339435	-0.504354	0.135353
C	3.489213	0.013110	-0.327883
C	3.365516	1.470440	-0.431568
C	2.029370	-1.927208	0.410530
C	4.776437	-0.685187	-0.629394
C	5.668127	-0.657018	0.578119
C	6.794948	0.037930	0.670303
H	-3.418571	-0.667496	1.382193
H	-2.072988	0.094668	-1.287960
H	-2.106657	-2.689919	1.443433
H	-3.146130	-3.705503	0.461330
H	-1.484743	-3.415810	-0.039906
H	-2.573684	-2.724381	-2.305662
H	-4.215389	-2.820362	-1.675153
H	-3.623874	-1.313564	-2.374141
H	-5.307633	-0.440196	-0.894657
H	1.187717	0.643705	1.524046
H	-6.733404	1.379473	-1.154949
H	-6.791878	2.427987	0.265381
H	-5.872314	2.921985	-1.138707
H	-4.638936	2.578213	1.787884
H	-3.170480	1.761527	1.252121
H	-3.784288	3.167056	0.379751
H	1.904559	2.690585	0.591024
H	1.444788	2.169425	-1.027429
H	1.799163	-2.068016	1.468774
H	2.854937	-2.586753	0.151854
H	1.149658	-2.254674	-0.148663
H	4.581639	-1.719417	-0.921443
H	5.272059	-0.201717	-1.473966
H	5.323648	-1.238863	1.428450
H	7.389005	0.031371	1.575216
H	7.166308	0.636641	-0.153521

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	1.337133
O1	C12	1.429507
O2	C10	1.211115
O3	C18	1.215925
C4	C6	1.524601
C4	C8	1.509257
C4	C7	1.508916
C4	C5	1.488049
C5	H23	1.087190
C5	C6	1.519083
C5	C9	1.485521
C6	C10	1.470003
C6	H24	1.083855
C7	H27	1.091971
C7	H26	1.091516
C7	H25	1.087398
C8	H30	1.089795
C8	H29	1.091756
C8	H28	1.091289
C9	H31	1.086230
C9	C11	1.335668
C11	C14	1.497125
C11	C13	1.497358
C12	C15	1.521051
C12	H32	1.092075
C12	C16	1.509184
C13	H35	1.092943
C13	H33	1.089735
C13	H34	1.092931
C14	H38	1.093272
C14	H37	1.088931
C14	H36	1.093529
C15	H39	1.089712
C15	C18	1.508214
C15	H40	1.092723
C16	C17	1.343259
C16	C19	1.482018
C17	C18	1.466241
C17	C20	1.495150
C19	H42	1.087876
C19	H41	1.092109
C19	H43	1.092623
C20	H44	1.092186
C20	H45	1.092102
C20	C21	1.501330
C21	H46	1.086403
C21	C22	1.327093
C22	H47	1.082504
C22	H48	1.083997

Solvation input


CPCM Dielectric	-0.03595582Eh
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	-965.41756720	Eh
Nuclear Repulsion	1789.03193070	Eh
Electronic Energy	-2754.44949790	Eh
One Electron Energy	-4864.22321469	Eh
Two Electron Energy	2109.77371679	Eh
Potential Energy	-1926.41414973	Eh
Kinetic Energy	960.99658253	Eh
Virial Ratio	2.00460042
Dispersion correction	-0.022948879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.68087	15.91866	-1.76221
y	-6.75028	5.39869	-1.35160
z	-1.32857	0.91220	-0.41637
μ [Debye]			5.74332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4175672	Eh
Final Single Point Energy	-965.44051608
CPCM Dielectric	-0.03595582	Eh
Nuclear Repulsion	1789.0319307	Eh
Dispersion correction	-0.022948879	Eh

Report data

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