Phenothrin_RR_CONF119_water

Title:	Phenothrin_RR_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410452
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_CONF119_water
O	0.449424	-2.736601	0.072909
O	-0.195631	-1.231808	1.601201
O	2.859856	2.188109	0.126867
C	-3.082166	-2.005241	0.658930
C	-2.637958	-0.767980	-0.039825
C	-1.740383	-1.995583	-0.056979
C	-4.136516	-2.866952	0.006992
C	-3.153573	-2.023389	2.165906
C	-3.278937	-0.285833	-1.290252
C	-0.449615	-1.931794	0.645565
C	-2.641621	0.222467	-2.348429
C	-3.398062	0.717660	-3.543510
C	-1.153208	0.356869	-2.444523
C	1.832971	-2.600829	0.445666
C	2.419933	-1.428939	-0.286614
C	2.458148	-0.176967	0.313845
C	2.832588	-1.569135	-1.609264
C	2.846856	0.931726	-0.425069
C	3.268158	-0.462250	-2.321608
C	3.259700	0.798964	-1.741597
C	1.811981	2.568744	0.931030
C	0.496930	2.214535	0.650342
C	2.111789	3.366696	2.025532
C	-0.517403	2.661617	1.484273
C	1.084649	3.816262	2.844143
C	-0.231827	3.463255	2.581857
H	-2.280184	0.016824	0.624184
H	-1.715234	-2.550609	-0.987551
H	-4.064565	-3.895395	0.365138
H	-4.047326	-2.887880	-1.079202
H	-5.135642	-2.501499	0.252224
H	-2.904978	-3.010334	2.560333
H	-4.172429	-1.792949	2.482892
H	-2.497483	-1.295082	2.636004
H	-4.364838	-0.325721	-1.317147
H	-4.475005	0.597486	-3.428524
H	-3.091887	0.185542	-4.447690
H	-3.193192	1.775810	-3.724655
H	-0.870795	1.408455	-2.541740
H	-0.778493	-0.143967	-3.340711
H	-0.622654	-0.050606	-1.586063
H	2.298041	-3.533797	0.132862
H	1.943369	-2.510410	1.526261
H	2.163232	-0.065082	1.348866
H	2.813194	-2.543728	-2.081002
H	3.598315	-0.573935	-3.345803
H	3.571410	1.669318	-2.304656
H	0.255517	1.595605	-0.204387
H	3.139885	3.634543	2.233722
H	-1.540024	2.381973	1.265083
H	1.320823	4.439992	3.696200
H	-1.028420	3.808318	3.227128

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	1.439300
O1	C10	1.335635
O2	C10	1.211498
O3	C21	1.374628
O3	C18	1.372334
C4	C8	1.508776
C4	C5	1.488756
C4	C7	1.509710
C4	C6	1.520855
C5	C9	1.485560
C5	C6	1.520837
C5	H27	1.088498
C6	H28	1.083813
C6	C10	1.470959
C7	H31	1.091763
C7	H30	1.090051
C7	H29	1.091394
C8	H33	1.091627
C8	H34	1.087142
C8	H32	1.091528
C9	C11	1.335769
C9	H35	1.086966
C11	C13	1.497555
C11	C12	1.498545
C12	H37	1.092902
C12	H38	1.092917
C12	H36	1.089711
C13	H41	1.088337
C13	H39	1.093179
C13	H40	1.092887
C14	H42	1.088378
C14	H43	1.089977
C14	C15	1.501361
C15	C17	1.392603
C15	C16	1.389045
C16	H44	1.082018
C16	C18	1.387908
C17	C19	1.386488
C17	H45	1.082933
C18	C20	1.386114
C19	H46	1.081875
C19	C20	1.388217
C20	H47	1.082458
C21	C23	1.387280
C21	C22	1.390543
C22	C24	1.387153
C22	H48	1.082551
C23	H49	1.082620
C23	C25	1.388254
C24	C26	1.388837
C24	H50	1.082589
C25	H51	1.082044
C25	C26	1.387990
C26	H52	1.081667

Solvation input


CPCM Dielectric	-0.02887572Eh
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	-1117.85340234	Eh
Nuclear Repulsion	2360.25803886	Eh
Electronic Energy	-3478.11144120	Eh
One Electron Energy	-6210.55146195	Eh
Two Electron Energy	2732.44002076	Eh
Potential Energy	-2230.65688313	Eh
Kinetic Energy	1112.80348079	Eh
Virial Ratio	2.00453802
Dispersion correction	-0.028930948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.04138	23.45346	-0.58792
y	-5.90843	5.16929	-0.73914
z	-7.82517	6.80026	-1.02492
μ [Debye]			3.54254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85340234	Eh
Final Single Point Energy	-1117.88233329
CPCM Dielectric	-0.02887572	Eh
Nuclear Repulsion	2360.25803886	Eh
Dispersion correction	-0.028930948	Eh

Report data

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