Phenothrin_RR_CONF140_gas

Title:	Phenothrin_RR_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461518
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_RR_CONF140_gas
O	0.249751	-2.696325	0.402578
O	-0.439380	-0.791102	1.350396
O	3.233718	2.220706	-0.254079
C	-3.292789	-2.060868	1.004287
C	-3.017038	-1.117174	-0.115311
C	-2.004712	-2.199317	0.212325
C	-4.292121	-3.172589	0.786903
C	-3.275755	-1.541098	2.420792
C	-3.768196	-1.155136	-1.396126
C	-0.684615	-1.795954	0.734273
C	-3.239648	-0.965626	-2.606215
C	-4.089782	-1.000108	-3.840205
C	-1.783563	-0.704535	-2.843923
C	1.607489	-2.328429	0.640109
C	2.039678	-1.241709	-0.304278
C	2.463944	-0.017986	0.187923
C	1.970642	-1.446421	-1.679476
C	2.796260	1.006639	-0.689345
C	2.321131	-0.426143	-2.547424
C	2.724844	0.807752	-2.059364
C	2.608765	2.869686	0.770661
C	1.278103	2.662269	1.115554
C	3.369917	3.813421	1.449690
C	0.724573	3.400250	2.151722
C	2.798035	4.549428	2.474000
C	1.473802	4.345258	2.835048
H	-2.701506	-0.126961	0.206499
H	-1.975239	-3.041934	-0.468894
H	-4.279187	-3.551252	-0.235516
H	-5.306187	-2.826938	0.999233
H	-4.083497	-4.010867	1.454227
H	-2.587021	-0.711331	2.557386
H	-2.997053	-2.328435	3.123988
H	-4.274608	-1.195449	2.694476
H	-4.839527	-1.323115	-1.323958
H	-5.135450	-1.205404	-3.613163
H	-3.739919	-1.766684	-4.536759
H	-4.042018	-0.048742	-4.376022
H	-1.204110	-0.603767	-1.929421
H	-1.648344	0.213442	-3.421323
H	-1.337043	-1.508840	-3.435461
H	2.173517	-3.244532	0.470073
H	1.755798	-2.026064	1.678687
H	2.502700	0.145465	1.257601
H	1.635920	-2.398778	-2.071272
H	2.268386	-0.583915	-3.616587
H	2.983833	1.615572	-2.730947
H	0.671765	1.927935	0.602268
H	4.403397	3.965707	1.166777
H	-0.308877	3.227001	2.421259
H	3.396918	5.283780	2.996636
H	1.031915	4.916219	3.640443

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	1.426612
O1	C10	1.339302
O2	C10	1.203942
O3	C18	1.361905
O3	C21	1.364490
C4	C8	1.508952
C4	C7	1.510577
C4	C6	1.518392
C4	C5	1.489999
C5	C9	1.485317
C5	H27	1.087954
C5	C6	1.517624
C6	C10	1.475733
C6	H28	1.083943
C7	H30	1.092194
C7	H31	1.091584
C7	H29	1.090364
C8	H33	1.091815
C8	H34	1.091826
C8	H32	1.086980
C9	C11	1.334014
C9	H35	1.086819
C11	C13	1.498285
C11	C12	1.498882
C12	H36	1.089549
C12	H38	1.092922
C12	H37	1.093266
C13	H40	1.092866
C13	H39	1.087306
C13	H41	1.093711
C14	H43	1.091817
C14	H42	1.090204
C14	C15	1.503201
C15	C16	1.385555
C15	C17	1.392064
C16	C18	1.389205
C16	H44	1.082788
C17	H45	1.082833
C17	C19	1.384609
C18	C20	1.386221
C19	H46	1.082028
C19	C20	1.386969
C20	H47	1.081976
C21	C23	1.389629
C21	C22	1.390192
C22	H48	1.081829
C22	C24	1.387320
C23	C25	1.384907
C23	H49	1.082272
C24	H50	1.081982
C24	C26	1.386116
C25	C26	1.387672
C25	H51	1.082165
C26	H52	1.081629

Total SCF energy

	Value	Units
Total Energy	-1117.84638629	Eh
Nuclear Repulsion	2289.82903386	Eh
Electronic Energy	-3407.67542014	Eh
One Electron Energy	-6068.52496622	Eh
Two Electron Energy	2660.84954608	Eh
Potential Energy	-2230.70122241	Eh
Kinetic Energy	1112.85483612	Eh
Virial Ratio	2.00448536
Dispersion correction	-0.026271197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.27094	25.82479	-0.44615
y	-10.24368	9.59768	-0.64600
z	-6.19498	5.80099	-0.39399
μ [Debye]			2.23272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84638629	Eh
Final Single Point Energy	-1117.87265749
Nuclear Repulsion	2289.82903386	Eh
Dispersion correction	-0.026271197	Eh

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