Phenothrin_RR_CONF469_gas

Title:	Phenothrin_RR_CONF469_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410746
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_RR_CONF469_gas
O	-0.425184	-1.411054	1.569497
O	-0.749459	-2.709867	-0.225082
O	3.351230	2.372753	0.844974
C	-3.309191	-0.903605	-0.512254
C	-3.668479	-2.257572	0.023305
C	-2.568844	-1.458528	0.690692
C	-4.223084	0.267860	-0.241594
C	-2.633969	-0.823002	-1.860077
C	-4.920967	-2.529149	0.753546
C	-1.173464	-1.940150	0.597746
C	-5.758822	-3.548327	0.548397
C	-6.993743	-3.708204	1.384849
C	-5.576542	-4.609275	-0.495183
C	0.960081	-1.762365	1.606882
C	1.785572	-0.892575	0.700487
C	2.183740	0.365038	1.135739
C	2.150295	-1.324285	-0.570196
C	2.953449	1.180567	0.318322
C	2.916687	-0.503024	-1.381038
C	3.327452	0.748120	-0.947936
C	3.640869	3.418753	0.015749
C	4.874754	4.035895	0.149745
C	2.710722	3.891536	-0.901728
C	5.177521	5.137614	-0.637467
C	3.028840	4.986339	-1.689101
C	4.260706	5.613366	-1.561975
H	-3.290239	-3.076091	-0.578790
H	-2.815258	-0.985114	1.634931
H	-5.046523	0.282795	-0.957936
H	-3.677352	1.207699	-0.340804
H	-4.658316	0.248162	0.756501
H	-1.996913	0.061393	-1.924944
H	-3.390657	-0.742163	-2.642705
H	-2.019906	-1.692705	-2.079199
H	-5.174282	-1.828388	1.544028
H	-7.095690	-2.915523	2.125417
H	-6.986757	-4.663381	1.916373
H	-7.893315	-3.704878	0.763769
H	-4.689573	-4.472493	-1.109019
H	-6.438809	-4.635470	-1.166429
H	-5.512973	-5.597992	-0.033760
H	1.095103	-2.816845	1.362216
H	1.254439	-1.614592	2.645795
H	1.907887	0.719278	2.122054
H	1.831028	-2.295102	-0.922970
H	3.208103	-0.841117	-2.366687
H	3.937952	1.370795	-1.588518
H	5.586151	3.656103	0.871223
H	1.746142	3.409144	-0.995208
H	6.139760	5.620584	-0.530036
H	2.304242	5.354933	-2.403150
H	4.501741	6.469266	-2.177637

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	1.429607
O1	C10	1.335727
O2	C10	1.203865
O3	C21	1.365877
O3	C18	1.362681
C4	C8	1.509652
C4	C7	1.510228
C4	C6	1.517607
C4	C5	1.499713
C5	C9	1.475036
C5	H27	1.084231
C5	C6	1.514290
C6	C10	1.479082
C6	H28	1.084633
C7	H30	1.091313
C7	H31	1.089040
C7	H29	1.091522
C8	H32	1.091880
C8	H34	1.086955
C8	H33	1.091613
C9	C11	1.335219
C9	H35	1.086322
C11	C12	1.500081
C11	C13	1.499298
C12	H37	1.093128
C12	H38	1.093152
C12	H36	1.089577
C13	H39	1.087298
C13	H40	1.093052
C13	H41	1.092938
C14	C15	1.503171
C14	H43	1.089873
C14	H42	1.090881
C15	C16	1.389091
C15	C17	1.390695
C16	H44	1.083697
C16	C18	1.387700
C17	C19	1.385385
C17	H45	1.081141
C18	C20	1.389352
C19	C20	1.386242
C19	H46	1.082005
C20	H47	1.082026
C21	C22	1.386107
C21	C23	1.389410
C22	C24	1.387500
C22	H48	1.082062
C23	C25	1.385550
C23	H49	1.082523
C24	H50	1.081991
C24	C26	1.386220
C25	C26	1.388099
C25	H51	1.082021
C26	H52	1.081528

Total SCF energy

	Value	Units
Total Energy	-1117.84873311	Eh
Nuclear Repulsion	2155.08862017	Eh
Electronic Energy	-3272.93735328	Eh
One Electron Energy	-5798.95495812	Eh
Two Electron Energy	2526.01760484	Eh
Potential Energy	-2230.69836031	Eh
Kinetic Energy	1112.84962721	Eh
Virial Ratio	2.00449217
Dispersion correction	-0.022674895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.94168	33.69602	-0.24566
y	-12.61124	13.04120	0.42996
z	-5.27669	5.12744	-0.14925
μ [Debye]			1.31459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84873311	Eh
Final Single Point Energy	-1117.871408
Nuclear Repulsion	2155.08862017	Eh
Dispersion correction	-0.022674895	Eh

Report data

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