Phenothrin_RS_CONF378_water

Title:	Phenothrin_RS_CONF378_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416749
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_RS_CONF378_water
O	-1.941094	1.776587	-1.033102
O	-1.459023	1.293401	1.092477
O	2.569838	-0.143698	-2.141276
C	-2.204123	-1.599332	0.075505
C	-3.350817	-1.099612	0.880362
C	-2.782389	-0.219119	-0.225932
C	-2.487773	-2.648575	-0.972610
C	-0.830208	-1.734636	0.684625
C	-3.243336	-0.755708	2.318991
C	-2.006057	0.995874	0.055240
C	-4.053835	0.104677	2.939238
C	-3.910061	0.406276	4.398345
C	-5.120085	0.867930	2.208354
C	-1.058927	2.895690	-0.973660
C	0.384563	2.480042	-0.886423
C	0.834116	1.332723	-1.533575
C	1.284451	3.253396	-0.164343
C	2.169560	0.975917	-1.451605
C	2.623933	2.892292	-0.103496
C	3.078983	1.751029	-0.743721
C	3.284596	-1.112732	-1.485201
C	3.105246	-1.389363	-0.134650
C	4.174872	-1.857191	-2.248238
C	3.835056	-2.416372	0.448386
C	4.888760	-2.886852	-1.652917
C	4.728060	-3.168638	-0.302446
H	-4.316784	-1.509656	0.593066
H	-3.370796	-0.161912	-1.134299
H	-3.480503	-2.531226	-1.408002
H	-2.432342	-3.647732	-0.535961
H	-1.757687	-2.599914	-1.782695
H	-0.720709	-2.729546	1.120633
H	-0.615863	-1.013013	1.468412
H	-0.061732	-1.630134	-0.084665
H	-2.468318	-1.252407	2.895168
H	-4.826609	0.164396	4.942456
H	-3.729876	1.472785	4.558685
H	-3.089036	-0.147140	4.853612
H	-5.915632	1.188717	2.884035
H	-5.577257	0.287903	1.404650
H	-4.704523	1.774165	1.753674
H	-1.320483	3.557345	-0.145974
H	-1.243017	3.440431	-1.899426
H	0.156050	0.705675	-2.100251
H	0.938582	4.137368	0.356844
H	3.321089	3.501232	0.456593
H	4.123300	1.470240	-0.690713
H	2.403359	-0.821445	0.463244
H	4.303270	-1.632217	-3.299774
H	3.695535	-2.629535	1.500278
H	5.581919	-3.464786	-2.250300
H	5.292833	-3.966972	0.160062

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	1.340978
O1	C14	1.426234
O2	C10	1.209805
O3	C18	1.374557
O3	C21	1.371255
C4	C8	1.508965
C4	C5	1.487421
C4	C7	1.509938
C4	C6	1.526514
C5	C9	1.483063
C5	H27	1.088011
C5	C6	1.523898
C6	H28	1.083802
C6	C10	1.468999
C7	H31	1.091619
C7	H30	1.091810
C7	H29	1.090344
C8	H33	1.086741
C8	H34	1.092375
C8	H32	1.091760
C9	H35	1.085975
C9	C11	1.334870
C11	C12	1.496872
C11	C13	1.501211
C12	H36	1.092988
C12	H37	1.093443
C12	H38	1.089780
C13	H40	1.091502
C13	H41	1.095759
C13	H39	1.091945
C14	H42	1.091450
C14	H43	1.089805
C14	C15	1.504672
C15	C16	1.391849
C15	C17	1.388983
C16	C18	1.384717
C16	H44	1.083552
C17	H45	1.082898
C17	C19	1.388636
C18	C20	1.388866
C19	H46	1.081912
C19	C20	1.385438
C20	H47	1.082705
C21	C22	1.390208
C21	C23	1.388897
C22	C24	1.388273
C22	H48	1.082891
C23	H49	1.082972
C23	C25	1.387172
C24	H50	1.082304
C24	C26	1.388204
C25	C26	1.388884
C25	H51	1.082286
C26	H52	1.081767

Solvation input


CPCM Dielectric	-0.03207606Eh
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	-1117.85179807	Eh
Nuclear Repulsion	2297.15673690	Eh
Electronic Energy	-3415.00853497	Eh
One Electron Energy	-6084.71776716	Eh
Two Electron Energy	2669.70923219	Eh
Potential Energy	-2230.64179335	Eh
Kinetic Energy	1112.78999528	Eh
Virial Ratio	2.00454875
Dispersion correction	-0.026626146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.08459	18.72820	-0.35639
y	-7.74100	7.64482	-0.09617
z	13.56450	-13.81610	-0.25160
μ [Debye]			1.13549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85179807	Eh
Final Single Point Energy	-1117.87842422
CPCM Dielectric	-0.03207606	Eh
Nuclear Repulsion	2297.1567369	Eh
Dispersion correction	-0.026626146	Eh

Report data

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