Phenothrin_RS_CONF159_gas

Title:	Phenothrin_RS_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462027
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_CONF159_gas
O	-1.646256	1.582246	0.283972
O	-2.864110	0.571877	-1.306132
O	3.343508	1.050801	-0.144159
C	-3.538955	-1.544913	0.870464
C	-2.240192	-1.973594	0.279168
C	-2.418318	-0.532754	0.776041
C	-3.839362	-2.026225	2.271893
C	-4.778018	-1.426140	0.017847
C	-2.080163	-2.288814	-1.159645
C	-2.373797	0.564623	-0.210104
C	-0.911597	-2.379439	-1.795032
C	-0.846114	-2.740667	-3.247820
C	0.411861	-2.116850	-1.145745
C	-1.288568	2.657282	-0.570476
C	0.192870	2.899188	-0.473288
C	1.070496	1.831182	-0.335995
C	0.694713	4.191638	-0.560549
C	2.436772	2.062904	-0.260783
C	2.063315	4.410347	-0.514723
C	2.941893	3.352513	-0.353178
C	3.064300	-0.054930	0.603314
C	3.558088	-1.267073	0.141062
C	2.370103	0.006449	1.806369
C	3.352705	-2.419823	0.882333
C	2.160661	-1.157070	2.530421
C	2.646274	-2.374187	2.074990
H	-1.603952	-2.555951	0.939854
H	-1.916672	-0.299440	1.708048
H	-4.519794	-1.343502	2.783842
H	-2.936754	-2.112003	2.878562
H	-4.311957	-3.009785	2.245019
H	-5.266370	-2.399885	-0.054979
H	-4.582801	-1.067044	-0.987618
H	-5.487833	-0.737624	0.479223
H	-2.985334	-2.474444	-1.726914
H	-0.368055	-1.946416	-3.826306
H	-1.834281	-2.913412	-3.671789
H	-0.249029	-3.642964	-3.403474
H	0.943971	-1.319041	-1.670662
H	1.058083	-2.996402	-1.197905
H	0.338440	-1.827878	-0.098431
H	-1.839336	3.548346	-0.258517
H	-1.575374	2.439181	-1.601600
H	0.691878	0.819035	-0.275458
H	0.017050	5.030685	-0.659984
H	2.450324	5.418259	-0.583774
H	4.009824	3.515846	-0.296633
H	4.101308	-1.297875	-0.794383
H	1.994735	0.950889	2.177895
H	3.740883	-3.361496	0.516896
H	1.619789	-1.105140	3.466267
H	2.480998	-3.276744	2.647440

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	1.419058
O1	C10	1.344985
O2	C10	1.200723
O3	C21	1.363567
O3	C18	1.363864
C4	C8	1.508754
C4	C6	1.513013
C4	C7	1.511922
C4	C5	1.490028
C5	C9	1.481606
C5	H27	1.086484
C5	C6	1.534481
C6	H28	1.083846
C6	C10	1.476042
C7	H30	1.090920
C7	H31	1.091540
C7	H29	1.091417
C8	H34	1.091219
C8	H33	1.085366
C8	H32	1.091774
C9	H35	1.084245
C9	C11	1.333220
C11	C12	1.498455
C11	C13	1.497354
C12	H36	1.092713
C12	H38	1.093105
C12	H37	1.089066
C13	H40	1.092673
C13	H41	1.088927
C13	H39	1.093242
C14	H42	1.093005
C14	H43	1.092265
C14	C15	1.504202
C15	C17	1.389204
C15	C16	1.389141
C16	H44	1.082339
C16	C18	1.387826
C17	H45	1.083104
C17	C19	1.386725
C18	C20	1.388083
C19	H46	1.081864
C19	C20	1.384561
C20	H47	1.081828
C21	C23	1.390330
C21	C22	1.388090
C22	H48	1.082171
C22	C24	1.385820
C23	H49	1.082081
C23	C25	1.386324
C24	H50	1.082116
C24	C26	1.386924
C25	H51	1.082149
C25	C26	1.387304
C26	H52	1.081492

Total SCF energy

	Value	Units
Total Energy	-1117.84254052	Eh
Nuclear Repulsion	2347.84587581	Eh
Electronic Energy	-3465.68841633	Eh
One Electron Energy	-6184.36186106	Eh
Two Electron Energy	2718.67344474	Eh
Potential Energy	-2230.69526899	Eh
Kinetic Energy	1112.85272847	Eh
Virial Ratio	2.00448380
Dispersion correction	-0.028349694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84656	14.99135	0.14478
y	-17.17110	17.03479	-0.13632
z	-1.17659	1.78981	0.61321
μ [Debye]			1.63857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84254052	Eh
Final Single Point Energy	-1117.87089021
Nuclear Repulsion	2347.84587581	Eh
Dispersion correction	-0.028349694	Eh

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