Phenothrin_RS_CONF47_water

Title:	Phenothrin_RS_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462439
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF47_water
O	-1.780340	1.736429	-1.222187
O	-1.465151	-0.415703	-1.758876
O	3.541245	1.283718	-0.514130
C	-3.810109	-0.914430	0.251404
C	-2.581858	-0.994888	1.101861
C	-2.774408	0.192848	0.164893
C	-5.100302	-0.525810	0.931792
C	-4.007683	-1.895497	-0.876301
C	-1.534512	-2.026271	0.910436
C	-1.942529	0.424391	-1.028792
C	-1.365191	-3.079947	1.715812
C	-0.274890	-4.076911	1.465896
C	-2.216144	-3.369785	2.914079
C	-0.949546	2.207986	-2.294524
C	0.371407	2.663328	-1.746091
C	1.336778	1.728611	-1.382533
C	0.626488	4.019456	-1.574716
C	2.538221	2.160241	-0.839839
C	1.838931	4.439073	-1.045899
C	2.796848	3.512851	-0.665094
C	3.250544	0.122824	0.157252
C	4.018832	-0.989561	-0.156906
C	2.283937	0.059210	1.154189
C	3.824298	-2.172675	0.540983
C	2.092128	-1.135126	1.834741
C	2.860093	-2.253208	1.536144
H	-2.739134	-0.707646	2.136757
H	-3.055316	1.110508	0.667477
H	-5.791866	-0.062032	0.225651
H	-4.934002	0.178042	1.747932
H	-5.592480	-1.407372	1.347220
H	-3.081390	-2.281932	-1.292156
H	-4.582959	-1.447180	-1.688204
H	-4.577031	-2.750993	-0.507729
H	-0.861730	-1.925628	0.067313
H	0.393864	-4.151812	2.327391
H	0.326027	-3.822419	0.593259
H	-0.689798	-5.076365	1.311087
H	-3.053697	-2.684574	3.031372
H	-1.619270	-3.332108	3.829250
H	-2.623473	-4.382071	2.856091
H	-1.486709	3.044188	-2.739921
H	-0.823733	1.441665	-3.058282
H	1.153302	0.671245	-1.532801
H	-0.122082	4.748025	-1.859381
H	2.036116	5.494796	-0.915291
H	3.740293	3.833746	-0.242300
H	4.768391	-0.925396	-0.935500
H	1.688739	0.926501	1.410423
H	4.426949	-3.037415	0.296309
H	1.341056	-1.184281	2.612438
H	2.708797	-3.178246	2.075653

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	1.336095
O1	C14	1.436138
O2	C10	1.211062
O3	C21	1.372201
O3	C18	1.371290
C4	C6	1.518626
C4	C7	1.509487
C4	C5	1.496112
C4	C8	1.507729
C5	C9	1.482339
C5	C6	1.525025
C5	H27	1.085474
C6	H28	1.083328
C6	C10	1.473268
C7	H30	1.090481
C7	H29	1.091781
C7	H31	1.091774
C8	H32	1.086410
C8	H33	1.091383
C8	H34	1.091731
C9	H35	1.083338
C9	C11	1.336987
C11	C13	1.497989
C11	C12	1.498383
C12	H38	1.093171
C12	H36	1.093168
C12	H37	1.089662
C13	H40	1.093259
C13	H39	1.088470
C13	H41	1.092704
C14	H43	1.089221
C14	H42	1.089108
C14	C15	1.501010
C15	C17	1.390510
C15	C16	1.392053
C16	H44	1.083636
C16	C18	1.387187
C17	H45	1.082684
C17	C19	1.387712
C18	C20	1.388156
C19	H46	1.081893
C19	C20	1.385823
C20	H47	1.082505
C21	C22	1.387934
C21	C23	1.390057
C22	H48	1.082665
C22	C24	1.387318
C23	C25	1.387941
C23	H49	1.082640
C24	H50	1.082048
C24	C26	1.387992
C25	C26	1.388898
C25	H51	1.082284
C26	H52	1.081506

Solvation input


CPCM Dielectric	-0.02884026Eh
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	-1117.85209915	Eh
Nuclear Repulsion	2310.22470206	Eh
Electronic Energy	-3428.07680121	Eh
One Electron Energy	-6110.58679507	Eh
Two Electron Energy	2682.50999386	Eh
Potential Energy	-2230.64739192	Eh
Kinetic Energy	1112.79529277	Eh
Virial Ratio	2.00454424
Dispersion correction	-0.027055508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.40455	20.38782	-1.01673
y	-19.41944	19.83766	0.41822
z	11.48728	-10.51342	0.97386
μ [Debye]			3.73311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85209915	Eh
Final Single Point Energy	-1117.87915466
CPCM Dielectric	-0.02884026	Eh
Nuclear Repulsion	2310.22470206	Eh
Dispersion correction	-0.027055508	Eh

Report data

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