Phenothrin_RS_CONF310_water

Title:	Phenothrin_RS_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462404
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF310_water
O	-2.056788	2.358844	0.208222
O	-2.617923	1.052567	-1.512270
O	2.990871	1.394950	0.661814
C	-4.133217	-0.718647	0.532226
C	-2.708686	-1.104677	0.785889
C	-3.116246	0.378498	0.742401
C	-5.092435	-0.903773	1.685580
C	-4.788455	-0.970449	-0.803773
C	-1.832098	-1.697415	-0.239930
C	-2.599477	1.256607	-0.319471
C	-0.900541	-2.636445	-0.033337
C	-0.073133	-3.143413	-1.177010
C	-0.577299	-3.261408	1.289517
C	-1.311029	3.214559	-0.668801
C	-0.003375	2.574905	-1.040228
C	0.903107	2.249653	-0.033735
C	0.299190	2.263074	-2.358802
C	2.096263	1.628930	-0.355250
C	1.500459	1.637312	-2.669187
C	2.405023	1.310514	-1.672370
C	3.469808	0.125338	0.857369
C	2.720111	-1.011170	0.578999
C	4.741082	0.018415	1.407158
C	3.260772	-2.260153	0.855769
C	5.262809	-1.236153	1.684732
C	4.528428	-2.381553	1.407471
H	-2.506803	-1.428558	1.800187
H	-3.141783	0.854488	1.715613
H	-5.939866	-0.220918	1.599577
H	-4.613501	-0.721219	2.648272
H	-5.485206	-1.922064	1.696932
H	-4.107999	-0.968484	-1.649242
H	-5.562911	-0.226297	-0.997215
H	-5.274687	-1.947370	-0.781117
H	-1.950516	-1.343388	-1.257113
H	-0.300987	-2.628428	-2.110012
H	-0.232770	-4.213576	-1.332974
H	0.993979	-3.019582	-0.976233
H	-1.274609	-3.005742	2.084075
H	0.422082	-2.965740	1.619805
H	-0.561058	-4.350060	1.202302
H	-1.150922	4.123902	-0.091290
H	-1.892853	3.476243	-1.553527
H	0.686711	2.485714	1.001666
H	-0.402293	2.508024	-3.146053
H	1.732816	1.396638	-3.698075
H	3.340522	0.823598	-1.918205
H	1.723024	-0.935659	0.161955
H	5.313600	0.912514	1.619099
H	2.676733	-3.145709	0.640138
H	6.252692	-1.315223	2.114595
H	4.939222	-3.359378	1.619829

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	1.337123
O1	C14	1.434425
O2	C10	1.210265
O3	C18	1.374587
O3	C21	1.370962
C4	C6	1.510672
C4	C5	1.497549
C4	C8	1.509183
C4	C7	1.511488
C5	H27	1.083723
C5	C9	1.473787
C5	C6	1.538767
C6	H28	1.083679
C6	C10	1.471631
C7	H30	1.090633
C7	H31	1.091474
C7	H29	1.091708
C8	H32	1.085284
C8	H34	1.091471
C8	H33	1.091313
C9	H35	1.083522
C9	C11	1.338752
C11	C13	1.498335
C11	C12	1.499869
C12	H36	1.089780
C12	H38	1.092874
C12	H37	1.093187
C13	H39	1.087625
C13	H41	1.092261
C13	H40	1.093285
C14	H42	1.089063
C14	H43	1.090751
C14	C15	1.502356
C15	C17	1.388316
C15	C16	1.393028
C16	C18	1.382856
C16	H44	1.083793
C17	C19	1.389591
C17	H45	1.082517
C18	C20	1.389794
C19	H46	1.081908
C19	C20	1.385163
C20	H47	1.082904
C21	C23	1.389186
C21	C22	1.389671
C22	C24	1.388839
C22	H48	1.083425
C23	H49	1.082640
C23	C25	1.386790
C24	C26	1.387827
C24	H50	1.082501
C25	H51	1.082083
C25	C26	1.388571
C26	H52	1.081660

Solvation input


CPCM Dielectric	-0.03004601Eh
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	-1117.85302098	Eh
Nuclear Repulsion	2320.84284751	Eh
Electronic Energy	-3438.69586849	Eh
One Electron Energy	-6131.68349167	Eh
Two Electron Energy	2692.98762318	Eh
Potential Energy	-2230.65462018	Eh
Kinetic Energy	1112.80159921	Eh
Virial Ratio	2.00453937
Dispersion correction	-0.027129634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.70093	15.74889	0.04795
y	-19.72576	19.18241	-0.54335
z	2.07277	-1.39071	0.68206
μ [Debye]			2.21987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85302098	Eh
Final Single Point Energy	-1117.88015061
CPCM Dielectric	-0.03004601	Eh
Nuclear Repulsion	2320.84284751	Eh
Dispersion correction	-0.027129634	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License