Phenothrin_RS_CONF89_water

Title:	Phenothrin_RS_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409895
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_CONF89_water
O	-1.663711	0.074128	1.433803
O	-0.378664	-1.722735	1.102591
O	3.592055	0.907004	-0.013912
C	-3.892761	-1.457852	-0.002526
C	-3.186455	-0.691581	-1.065970
C	-2.381037	-1.571999	-0.111751
C	-4.642015	-2.703289	-0.417479
C	-4.551807	-0.741239	1.150076
C	-3.138296	0.792492	-1.086389
C	-1.384571	-1.086831	0.858335
C	-2.136182	1.529114	-1.572488
C	-2.240135	3.021007	-1.659695
C	-0.851746	0.948249	-2.075934
C	-0.711817	0.652074	2.347729
C	0.331242	1.422254	1.591508
C	1.516912	0.805662	1.210522
C	0.089232	2.739866	1.214481
C	2.421572	1.484911	0.406491
C	1.022742	3.424892	0.450564
C	2.185406	2.797962	0.026400
C	3.602625	-0.430830	-0.330284
C	2.560983	-1.034265	-1.026067
C	4.725200	-1.158752	0.035585
C	2.645258	-2.383958	-1.333715
C	4.802370	-2.505315	-0.293342
C	3.761668	-3.125960	-0.969903
H	-3.235184	-1.139427	-2.055888
H	-2.040655	-2.500628	-0.554764
H	-4.155824	-3.212685	-1.250172
H	-5.658020	-2.452901	-0.728562
H	-4.713156	-3.410595	0.410910
H	-5.602076	-0.566617	0.908722
H	-4.112113	0.223711	1.385604
H	-4.522529	-1.353832	2.052706
H	-4.028352	1.306743	-0.734043
H	-2.189157	3.351952	-2.700379
H	-1.410274	3.507247	-1.142195
H	-3.171489	3.393345	-1.233575
H	-0.800247	-0.134835	-1.978083
H	-0.001071	1.379038	-1.540459
H	-0.703852	1.195470	-3.130580
H	-0.270935	-0.114414	2.984648
H	-1.304074	1.316183	2.974376
H	1.722567	-0.206273	1.532189
H	-0.828720	3.228737	1.516419
H	0.837168	4.451238	0.162652
H	2.902278	3.322140	-0.592615
H	1.688845	-0.467117	-1.326815
H	5.531380	-0.675782	0.573030
H	1.830590	-2.853900	-1.868935
H	5.679002	-3.071274	-0.006740
H	3.820401	-4.177918	-1.214746

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	1.440619
O1	C10	1.325484
O2	C10	1.214860
O3	C18	1.371403
O3	C21	1.374774
C4	C6	1.519957
C4	C8	1.508763
C4	C7	1.511516
C4	C5	1.488943
C5	C6	1.527864
C5	H27	1.087602
C5	C9	1.484995
C6	C10	1.472888
C6	H28	1.083731
C7	H30	1.091665
C7	H29	1.090524
C7	H31	1.091591
C8	H34	1.091269
C8	H32	1.091700
C8	H33	1.086247
C9	H35	1.086647
C9	C11	1.335341
C11	C13	1.496876
C11	C12	1.498051
C12	H36	1.093228
C12	H38	1.089786
C12	H37	1.092202
C13	H39	1.088714
C13	H40	1.093600
C13	H41	1.093284
C14	C15	1.501006
C14	H42	1.089746
C14	H43	1.088345
C15	C16	1.389658
C15	C17	1.391697
C16	H44	1.081562
C16	C18	1.387896
C17	C19	1.387181
C17	H45	1.082958
C18	C20	1.387208
C19	C20	1.387351
C19	H46	1.081997
C20	H47	1.082519
C21	C23	1.387049
C21	C22	1.390419
C22	C24	1.386874
C22	H48	1.082927
C23	C25	1.388301
C23	H49	1.082605
C24	C26	1.388992
C24	H50	1.082123
C25	H51	1.082097
C25	C26	1.387802
C26	H52	1.081672

Solvation input


CPCM Dielectric	-0.03085737Eh
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	-1117.84986513	Eh
Nuclear Repulsion	2380.64737023	Eh
Electronic Energy	-3498.49723535	Eh
One Electron Energy	-6251.42120273	Eh
Two Electron Energy	2752.92396738	Eh
Potential Energy	-2230.65899143	Eh
Kinetic Energy	1112.80912630	Eh
Virial Ratio	2.00452974
Dispersion correction	-0.030797358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.63286	22.24117	-1.39169
y	0.50082	0.17393	0.67474
z	-7.11302	6.83775	-0.27526
μ [Debye]			3.99300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84986513	Eh
Final Single Point Energy	-1117.88066249
CPCM Dielectric	-0.03085737	Eh
Nuclear Repulsion	2380.64737023	Eh
Dispersion correction	-0.030797358	Eh

Report data

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