Phenothrin_RS_CONF21_water

Title:	Phenothrin_RS_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405849
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_CONF21_water
O	-2.084764	1.349318	-0.513510
O	-1.634576	1.774436	1.625096
O	2.928914	0.750523	-0.626675
C	-3.458335	-1.215339	0.366624
C	-2.021915	-1.621675	0.260809
C	-2.411959	-0.379893	1.078127
C	-4.326720	-2.035829	1.292433
C	-4.222617	-0.711679	-0.834247
C	-1.247471	-1.560875	-0.991825
C	-2.008439	1.002022	0.767871
C	-0.306884	-2.434483	-1.372385
C	0.404216	-2.259781	-2.680670
C	0.115787	-3.646624	-0.599444
C	-1.605383	2.640031	-0.885382
C	-0.116247	2.779408	-0.723657
C	0.719331	1.671621	-0.772743
C	0.435160	4.045442	-0.548573
C	2.084657	1.834236	-0.591734
C	1.806657	4.197021	-0.415746
C	2.643232	3.089359	-0.418474
C	2.745433	-0.292264	0.242623
C	1.966729	-0.214031	1.392156
C	3.435774	-1.461282	-0.060647
C	1.888688	-1.317438	2.232965
C	3.357209	-2.547139	0.796591
C	2.583065	-2.483793	1.948321
H	-1.747427	-2.441384	0.915050
H	-2.367556	-0.541575	2.148800
H	-5.170243	-1.447877	1.659570
H	-3.770552	-2.398244	2.157735
H	-4.729439	-2.904002	0.767396
H	-3.608969	-0.259766	-1.607593
H	-4.974671	0.019721	-0.533453
H	-4.750486	-1.550045	-1.292396
H	-1.472379	-0.753327	-1.677768
H	1.472451	-2.088942	-2.518995
H	0.012183	-1.421460	-3.256119
H	0.325430	-3.160084	-3.295601
H	1.201005	-3.758972	-0.623542
H	-0.296245	-4.549473	-1.058917
H	-0.192759	-3.639779	0.444180
H	-2.126496	3.421925	-0.329282
H	-1.885476	2.742685	-1.933795
H	0.320687	0.675781	-0.929975
H	-0.210800	4.913798	-0.508179
H	2.229134	5.183861	-0.281257
H	3.711824	3.198139	-0.285616
H	1.422020	0.685697	1.646412
H	4.037974	-1.511407	-0.959153
H	1.282044	-1.251722	3.126806
H	3.899947	-3.451747	0.555047
H	2.518799	-3.334963	2.612736

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	1.426196
O1	C10	1.329803
O2	C10	1.212943
O3	C18	1.374200
O3	C21	1.369945
C4	C8	1.509931
C4	C7	1.511429
C4	C5	1.496532
C4	C6	1.516281
C5	C9	1.473958
C5	H27	1.084112
C5	C6	1.536934
C6	H28	1.083722
C6	C10	1.472677
C7	H30	1.090603
C7	H29	1.091791
C7	H31	1.091591
C8	H33	1.091333
C8	H32	1.085750
C8	H34	1.091514
C9	C11	1.338925
C9	H35	1.083160
C11	C12	1.499264
C11	C13	1.498457
C12	H37	1.089777
C12	H38	1.093112
C12	H36	1.093824
C13	H39	1.091284
C13	H40	1.093628
C13	H41	1.088301
C14	H43	1.090027
C14	C15	1.504363
C14	H42	1.091863
C15	C16	1.388450
C15	C17	1.391958
C16	C18	1.386839
C16	H44	1.084129
C17	C19	1.386226
C17	H45	1.083023
C18	C20	1.384687
C19	H46	1.081863
C19	C20	1.388085
C20	H47	1.082300
C21	C22	1.390657
C21	C23	1.391095
C22	H48	1.082065
C22	C24	1.389445
C23	C25	1.385682
C23	H49	1.082807
C24	H50	1.082260
C24	C26	1.386927
C25	C26	1.389170
C25	H51	1.082231
C26	H52	1.081697

Solvation input


CPCM Dielectric	-0.03164160Eh
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	-1117.85125409	Eh
Nuclear Repulsion	2409.42973170	Eh
Electronic Energy	-3527.28098579	Eh
One Electron Energy	-6308.83611462	Eh
Two Electron Energy	2781.55512883	Eh
Potential Energy	-2230.64872560	Eh
Kinetic Energy	1112.79747151	Eh
Virial Ratio	2.00454151
Dispersion correction	-0.031075010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.09567	13.25522	-0.84045
y	-18.84751	18.01256	-0.83495
z	-4.49050	3.66365	-0.82685
μ [Debye]			3.67216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85125409	Eh
Final Single Point Energy	-1117.8823291
CPCM Dielectric	-0.0316416	Eh
Nuclear Repulsion	2409.4297317	Eh
Dispersion correction	-0.031075010	Eh

Report data

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