Phenothrin_RR_CONF176_water

Title:	Phenothrin_RR_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461931
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_RR_CONF176_water
O	0.020185	-2.099325	-0.972855
O	-0.668486	0.028497	-1.091984
O	3.804113	1.816567	0.271182
C	-2.438483	-0.759122	1.361723
C	-3.255809	-0.858102	0.122738
C	-1.910308	-1.568538	0.185045
C	-2.828966	-1.577321	2.569508
C	-1.818814	0.567976	1.726463
C	-4.509388	-1.648356	0.038316
C	-0.813711	-1.100461	-0.675604
C	-5.035085	-2.113335	-1.098151
C	-6.330040	-2.865815	-1.110314
C	-4.391805	-1.929680	-2.437812
C	1.184790	-1.814179	-1.766304
C	2.299539	-1.321257	-0.890282
C	2.540788	0.040405	-0.756063
C	3.070349	-2.231185	-0.170930
C	3.521604	0.482363	0.121567
C	4.066266	-1.778684	0.680227
C	4.289386	-0.418552	0.842846
C	2.780450	2.723700	0.383130
C	3.013743	3.991385	-0.132473
C	1.584052	2.429690	1.027390
C	2.042736	4.973117	0.001138
C	0.619558	3.420649	1.145853
C	0.840191	4.692967	0.635697
H	-3.234067	0.034535	-0.497405
H	-1.947900	-2.642926	0.321848
H	-1.969222	-1.715768	3.227141
H	-3.204969	-2.565899	2.306771
H	-3.604083	-1.066451	3.144119
H	-0.855363	0.430867	2.221790
H	-2.473979	1.092021	2.424975
H	-1.672473	1.220709	0.869602
H	-5.041071	-1.834316	0.967082
H	-6.759246	-2.962850	-0.113373
H	-6.195032	-3.869691	-1.521009
H	-7.065357	-2.369284	-1.748535
H	-3.417956	-1.445181	-2.387661
H	-5.029703	-1.332162	-3.094340
H	-4.259922	-2.894158	-2.934564
H	0.950699	-1.106655	-2.561699
H	1.446401	-2.766206	-2.224958
H	1.963526	0.752016	-1.332673
H	2.894206	-3.293989	-0.281886
H	4.669666	-2.486798	1.232520
H	5.056562	-0.060461	1.517375
H	3.950686	4.207005	-0.630316
H	1.397752	1.446892	1.441699
H	2.228974	5.960495	-0.400543
H	-0.310802	3.191734	1.649623
H	0.082532	5.458779	0.733295

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	1.437767
O1	C10	1.334717
O2	C10	1.212027
O3	C18	1.371968
O3	C21	1.372337
C4	C6	1.522726
C4	C8	1.509375
C4	C5	1.487583
C4	C7	1.510189
C5	C6	1.522818
C5	H27	1.087130
C5	C9	1.484281
C6	C10	1.470489
C6	H28	1.083715
C7	H29	1.091242
C7	H30	1.089814
C7	H31	1.091775
C8	H34	1.087054
C8	H32	1.091964
C8	H33	1.091688
C9	H35	1.086220
C9	C11	1.335710
C11	C13	1.497408
C11	C12	1.497759
C12	H36	1.089736
C12	H38	1.092959
C12	H37	1.093007
C13	H41	1.092874
C13	H40	1.093147
C13	H39	1.088869
C14	H43	1.088650
C14	H42	1.089973
C14	C15	1.501017
C15	C16	1.389366
C15	C17	1.392690
C16	C18	1.388366
C16	H44	1.082636
C17	H45	1.083000
C17	C19	1.386029
C18	C20	1.386139
C19	C20	1.387871
C19	H46	1.081917
C20	H47	1.082487
C21	C23	1.390281
C21	C22	1.388271
C22	H48	1.082683
C22	C24	1.387265
C23	H49	1.082706
C23	C25	1.387906
C24	H50	1.082103
C24	C26	1.388259
C25	H51	1.082477
C25	C26	1.388428
C26	H52	1.081684

Solvation input


CPCM Dielectric	-0.02880489Eh
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	-1117.85503058	Eh
Nuclear Repulsion	2272.50207823	Eh
Electronic Energy	-3390.35710881	Eh
One Electron Energy	-6035.10046718	Eh
Two Electron Energy	2644.74335836	Eh
Potential Energy	-2230.65696224	Eh
Kinetic Energy	1112.80193165	Eh
Virial Ratio	2.00454088
Dispersion correction	-0.025916325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.35503	29.64171	-0.71332
y	-10.05545	8.85267	-1.20278
z	2.48504	-2.23563	0.24941
μ [Debye]			3.61052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85503058	Eh
Final Single Point Energy	-1117.88094691
CPCM Dielectric	-0.02880489	Eh
Nuclear Repulsion	2272.50207823	Eh
Dispersion correction	-0.025916325	Eh

Report data

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