Phenothrin_RR_CONF136_water

Title:	Phenothrin_RR_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417260
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_CONF136_water
O	0.251244	-1.269773	1.771016
O	-0.183248	-2.434903	-0.085794
O	3.734596	1.846881	-0.493963
C	-2.336411	-0.147989	-0.447981
C	-3.003226	-1.405587	0.019444
C	-1.795828	-0.879948	0.770102
C	-2.980627	1.188381	-0.170565
C	-1.594614	-0.182537	-1.761218
C	-4.316872	-1.414227	0.694825
C	-0.520864	-1.615665	0.738942
C	-5.359563	-2.190958	0.383037
C	-6.631680	-2.125030	1.173697
C	-5.376616	-3.185845	-0.736622
C	1.547213	-1.868041	1.863056
C	2.490446	-1.345617	0.816771
C	2.634504	0.026332	0.638699
C	3.242320	-2.224250	0.046247
C	3.523754	0.503296	-0.313426
C	4.143418	-1.733485	-0.888238
C	4.283419	-0.368115	-1.081621
C	2.661361	2.703627	-0.496794
C	2.811571	3.916505	0.159757
C	1.487013	2.403051	-1.175907
C	1.775643	4.840053	0.130034
C	0.456223	3.331459	-1.188571
C	0.593701	4.551258	-0.538375
H	-2.791629	-2.267671	-0.603904
H	-1.999413	-0.387147	1.714312
H	-2.233724	1.984032	-0.204754
H	-3.462388	1.233530	0.804833
H	-3.735474	1.412117	-0.926480
H	-0.745891	0.504015	-1.753612
H	-2.264377	0.135378	-2.562227
H	-1.226329	-1.171671	-2.022301
H	-4.429200	-0.728954	1.530257
H	-7.475979	-1.851733	0.535863
H	-6.575081	-1.402389	1.987362
H	-6.874536	-3.100149	1.604093
H	-4.513943	-3.126739	-1.394233
H	-6.265980	-3.051275	-1.354060
H	-5.427050	-4.206498	-0.350752
H	1.475754	-2.956147	1.816077
H	1.897369	-1.601979	2.859934
H	2.062827	0.718684	1.245876
H	3.123763	-3.292363	0.177936
H	4.729111	-2.419059	-1.486286
H	4.974832	0.020325	-1.818286
H	3.732358	4.136674	0.685009
H	1.374608	1.459846	-1.696088
H	1.894513	5.786776	0.640575
H	-0.458383	3.098146	-1.718574
H	-0.213592	5.271131	-0.555093

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	1.430361
O1	C10	1.334529
O2	C10	1.210506
O3	C18	1.371958
O3	C21	1.373264
C4	C8	1.508658
C4	C7	1.509258
C4	C6	1.520434
C4	C5	1.498226
C5	H27	1.084677
C5	C9	1.477119
C5	C6	1.515782
C6	H28	1.084358
C6	C10	1.472340
C7	H29	1.091830
C7	H30	1.088822
C7	H31	1.091448
C8	H34	1.087283
C8	H32	1.091669
C8	H33	1.091452
C9	C11	1.337059
C9	H35	1.086353
C11	C12	1.499257
C11	C13	1.497908
C12	H37	1.089708
C12	H36	1.092870
C12	H38	1.093196
C13	H39	1.086347
C13	H40	1.091012
C13	H41	1.092324
C14	C15	1.502441
C14	H43	1.089571
C14	H42	1.091461
C15	C16	1.390937
C15	C17	1.389611
C16	C18	1.387372
C16	H44	1.083896
C17	H45	1.082711
C17	C19	1.387836
C18	C20	1.388010
C19	C20	1.386085
C19	H46	1.081993
C20	H47	1.082411
C21	C23	1.389472
C21	C22	1.387334
C22	H48	1.082688
C22	C24	1.388154
C23	C25	1.387310
C23	H49	1.082986
C24	H50	1.082158
C24	C26	1.388222
C25	C26	1.389088
C25	H51	1.082517
C26	H52	1.081766

Solvation input


CPCM Dielectric	-0.03136095Eh
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	-1117.85697176	Eh
Nuclear Repulsion	2271.04934888	Eh
Electronic Energy	-3388.90632064	Eh
One Electron Energy	-6031.80629980	Eh
Two Electron Energy	2642.89997917	Eh
Potential Energy	-2230.66688461	Eh
Kinetic Energy	1112.80991285	Eh
Virial Ratio	2.00453542
Dispersion correction	-0.025752592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.03579	32.09142	-0.94436
y	-5.31690	5.80283	0.48593
z	-2.63711	3.22907	0.59196
μ [Debye]			3.09052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85697176	Eh
Final Single Point Energy	-1117.88272435
CPCM Dielectric	-0.03136095	Eh
Nuclear Repulsion	2271.04934888	Eh
Dispersion correction	-0.025752592	Eh

Report data

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