Phenothrin_RR_CONF187_water

Title:	Phenothrin_RR_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410425
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_CONF187_water
O	0.294913	-2.824972	0.478582
O	-0.266954	-1.860867	-1.456996
O	2.836659	1.438808	1.396465
C	-2.241430	-0.441881	0.631634
C	-2.972048	-1.267287	-0.388469
C	-1.817179	-1.878689	0.369615
C	-2.880758	-0.173209	1.971403
C	-1.375774	0.699769	0.155432
C	-4.331073	-1.798325	-0.157289
C	-0.549683	-2.170120	-0.322405
C	-5.366543	-1.740337	-1.001228
C	-6.684629	-2.355290	-0.635926
C	-5.337236	-1.091755	-2.351600
C	1.611926	-3.068189	-0.016674
C	2.398573	-1.800642	-0.206341
C	2.244665	-0.730308	0.670155
C	3.300040	-1.697367	-1.257759
C	2.987626	0.422192	0.481996
C	4.048868	-0.540166	-1.426554
C	3.897110	0.531417	-0.561701
C	2.457170	2.680348	0.957268
C	1.688642	2.873466	-0.184742
C	2.840802	3.760290	1.742822
C	1.311217	4.162923	-0.535614
C	2.449109	5.040507	1.382375
C	1.687369	5.250597	0.240275
H	-2.738338	-1.003852	-1.414528
H	-2.065335	-2.574295	1.164301
H	-3.443211	-1.023623	2.353304
H	-3.564852	0.674820	1.902465
H	-2.119911	0.076931	2.712697
H	-0.962830	0.542577	-0.839146
H	-0.545421	0.869276	0.844133
H	-1.963831	1.618853	0.121045
H	-4.487631	-2.299897	0.793487
H	-6.982500	-3.107781	-1.370800
H	-7.478741	-1.604225	-0.626596
H	-6.659718	-2.832284	0.343558
H	-4.402984	-0.580579	-2.576719
H	-6.142917	-0.358014	-2.439776
H	-5.510727	-1.830271	-3.140032
H	1.576938	-3.643083	-0.944200
H	2.077471	-3.696588	0.742615
H	1.547164	-0.779175	1.497753
H	3.414192	-2.520534	-1.952108
H	4.751544	-0.468276	-2.246154
H	4.477052	1.435723	-0.696406
H	1.377315	2.037005	-0.797672
H	3.439070	3.595903	2.630119
H	0.713125	4.311692	-1.425083
H	2.750393	5.878828	1.996818
H	1.389071	6.251590	-0.040882

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	1.427920
O1	C10	1.335572
O2	C10	1.209492
O3	C21	1.370521
O3	C18	1.375701
C4	C7	1.508611
C4	C8	1.509799
C4	C5	1.501901
C4	C6	1.520875
C5	C9	1.477293
C5	C6	1.510704
C5	H27	1.084811
C6	H28	1.084885
C6	C10	1.473218
C7	H31	1.091318
C7	H30	1.091737
C7	H29	1.088763
C8	H34	1.091654
C8	H32	1.088309
C8	H33	1.092029
C9	H35	1.086306
C9	C11	1.337084
C11	C13	1.498340
C11	C12	1.499654
C12	H37	1.093069
C12	H36	1.093165
C12	H38	1.089740
C13	H39	1.088488
C13	H40	1.093285
C13	H41	1.094134
C14	C15	1.503816
C14	H43	1.090017
C14	H42	1.091802
C15	C16	1.391958
C15	C17	1.388808
C16	C18	1.384070
C16	H44	1.083427
C17	H45	1.082938
C17	C19	1.388650
C18	C20	1.388667
C19	C20	1.385385
C19	H46	1.081973
C20	H47	1.082704
C21	C23	1.389440
C21	C22	1.390006
C22	C24	1.388618
C22	H48	1.082716
C23	H49	1.082702
C23	C25	1.386471
C24	H50	1.082128
C24	C26	1.387995
C25	H51	1.082171
C25	C26	1.388805
C26	H52	1.081674

Solvation input


CPCM Dielectric	-0.03108257Eh
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	-1117.85673616	Eh
Nuclear Repulsion	2260.20272659	Eh
Electronic Energy	-3378.05946276	Eh
One Electron Energy	-6010.32277880	Eh
Two Electron Energy	2632.26331605	Eh
Potential Energy	-2230.65313953	Eh
Kinetic Energy	1112.79640336	Eh
Virial Ratio	2.00454740
Dispersion correction	-0.025778499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.00983	29.66596	-0.34387
y	-1.22842	1.15352	-0.07490
z	-3.04650	3.33388	0.28737
μ [Debye]			1.15488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85673616	Eh
Final Single Point Energy	-1117.88251466
CPCM Dielectric	-0.03108257	Eh
Nuclear Repulsion	2260.20272659	Eh
Dispersion correction	-0.025778499	Eh

Report data

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