Phenothrin_RR_CONF259_water

Title:	Phenothrin_RR_CONF259_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410407
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF259_water
O	0.167361	-2.460403	1.166750
O	-0.400922	-2.524372	-0.994645
O	1.714083	2.194021	0.323682
C	-2.646454	-0.622202	0.250597
C	-3.226829	-1.909110	-0.262121
C	-2.034234	-1.953106	0.663190
C	-3.360410	0.142129	1.337798
C	-1.930153	0.278276	-0.726027
C	-4.517906	-2.440987	0.220213
C	-0.706382	-2.346666	0.162369
C	-5.536725	-2.866308	-0.533760
C	-6.783743	-3.406148	0.099687
C	-5.552358	-2.863386	-2.031750
C	1.543288	-2.628626	0.822616
C	2.105494	-1.405730	0.151430
C	1.709272	-0.136915	0.559796
C	3.041009	-1.536568	-0.867423
C	2.221807	0.984813	-0.073094
C	3.563834	-0.404972	-1.477493
C	3.153183	0.863451	-1.097395
C	2.515426	3.308661	0.330607
C	3.801341	3.284543	0.856244
C	1.966567	4.487366	-0.152058
C	4.540873	4.457989	0.885053
C	2.714016	5.656174	-0.106054
C	4.004059	5.646087	0.405754
H	-2.991839	-2.110768	-1.301789
H	-2.226244	-2.234857	1.693175
H	-4.146310	0.767834	0.909914
H	-2.663158	0.799907	1.859869
H	-3.819802	-0.506650	2.082163
H	-1.156893	0.865504	-0.225584
H	-2.642031	0.981724	-1.161970
H	-1.464340	-0.261380	-1.548147
H	-4.635165	-2.494113	1.299014
H	-6.974451	-4.432099	-0.226102
H	-7.659086	-2.822200	-0.196027
H	-6.728352	-3.403823	1.188089
H	-4.680469	-2.391873	-2.480340
H	-6.437490	-2.339877	-2.401010
H	-5.617272	-3.883856	-2.418208
H	1.685727	-3.514030	0.200197
H	2.043733	-2.811542	1.773560
H	0.989487	-0.005914	1.358920
H	3.351425	-2.521271	-1.193672
H	4.284879	-0.509404	-2.277416
H	3.547159	1.735775	-1.602454
H	4.224351	2.366333	1.243944
H	0.961353	4.489980	-0.554060
H	5.542952	4.441165	1.293018
H	2.283898	6.575959	-0.479994
H	4.586268	6.557220	0.434974

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	C14	1.428251
O1	C10	1.336093
O2	C10	1.209780
O3	C21	1.372815
O3	C18	1.370182
C4	C7	1.508622
C4	C6	1.521957
C4	C8	1.509219
C4	C5	1.501948
C5	H27	1.084802
C5	C6	1.510106
C5	C9	1.477301
C6	H28	1.084952
C6	C10	1.472719
C7	H30	1.091508
C7	H29	1.091893
C7	H31	1.089052
C8	H32	1.092342
C8	H34	1.088160
C8	H33	1.091630
C9	H35	1.086455
C9	C11	1.336924
C11	C13	1.498074
C11	C12	1.499245
C12	H36	1.093199
C12	H38	1.089813
C12	H37	1.093008
C13	H40	1.092645
C13	H41	1.093125
C13	H39	1.088002
C14	C15	1.504008
C14	H42	1.091620
C14	H43	1.090045
C15	C16	1.390556
C15	C17	1.389377
C16	H44	1.083444
C16	C18	1.386187
C17	H45	1.082791
C17	C19	1.387819
C18	C20	1.389742
C19	H46	1.081984
C19	C20	1.386364
C20	H47	1.082243
C21	C23	1.386924
C21	C22	1.389408
C22	C24	1.387340
C22	H48	1.082755
C23	H49	1.082621
C23	C25	1.388131
C24	C26	1.389055
C24	H50	1.082072
C25	C26	1.387898
C25	H51	1.082052
C26	H52	1.081658

Solvation input


CPCM Dielectric	-0.03154242Eh
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	-1117.85651653	Eh
Nuclear Repulsion	2214.53618160	Eh
Electronic Energy	-3332.39269813	Eh
One Electron Energy	-5919.15308112	Eh
Two Electron Energy	2586.76038299	Eh
Potential Energy	-2230.65804452	Eh
Kinetic Energy	1112.80152799	Eh
Virial Ratio	2.00454258
Dispersion correction	-0.024505423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.45291	28.71951	0.26660
y	-6.55319	6.97440	0.42121
z	-2.42776	3.10159	0.67383
μ [Debye]			2.13048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85651653	Eh
Final Single Point Energy	-1117.88102195
CPCM Dielectric	-0.03154242	Eh
Nuclear Repulsion	2214.5361816	Eh
Dispersion correction	-0.024505423	Eh

Report data

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