Phenothrin_RR_CONF59_gas

Title:	Phenothrin_RR_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410724
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_CONF59_gas
O	0.352191	-1.789136	1.416565
O	-0.240960	-2.472727	-0.631831
O	3.333295	1.787404	-0.627987
C	-2.067913	0.098807	-0.346704
C	-2.890917	-1.154365	-0.271588
C	-1.675272	-1.012076	0.611455
C	-2.580855	1.368485	0.288008
C	-1.264217	0.349499	-1.598724
C	-4.236964	-1.180463	0.336072
C	-0.477809	-1.841299	0.361041
C	-5.364902	-1.580423	-0.254578
C	-6.672200	-1.558632	0.479657
C	-5.452324	-2.076975	-1.666207
C	1.604732	-2.436560	1.288985
C	2.614452	-1.629939	0.514487
C	2.449743	-0.264030	0.316235
C	3.755299	-2.264600	0.042644
C	3.429584	0.456934	-0.354445
C	4.731852	-1.532166	-0.614125
C	4.579620	-0.172342	-0.814957
C	2.335831	2.543623	-0.082722
C	1.413204	3.123563	-0.939405
C	2.277204	2.779762	1.284940
C	0.427349	3.952009	-0.422993
C	1.281606	3.600213	1.790799
C	0.354076	4.188203	0.941345
H	-2.737541	-1.828469	-1.107270
H	-1.854844	-0.792514	1.658666
H	-3.256970	1.887628	-0.393893
H	-1.751671	2.041175	0.514962
H	-3.126068	1.190408	1.213959
H	-0.382879	0.956127	-1.380831
H	-1.873915	0.902185	-2.316271
H	-0.931242	-0.565859	-2.081795
H	-4.304601	-0.837135	1.364544
H	-7.110649	-2.558784	0.532173
H	-7.400587	-0.926937	-0.035763
H	-6.567733	-1.185935	1.498279
H	-5.835899	-3.099654	-1.693646
H	-4.501271	-2.063998	-2.192888
H	-6.153360	-1.467582	-2.241725
H	1.491498	-3.425781	0.839117
H	1.954648	-2.574881	2.313851
H	1.559654	0.231589	0.680029
H	3.880644	-3.331560	0.181090
H	5.621304	-2.027214	-0.980999
H	5.333946	0.404012	-1.333778
H	1.478754	2.932122	-2.002547
H	3.007333	2.328130	1.944416
H	-0.289469	4.409011	-1.092418
H	1.234694	3.785652	2.855711
H	-0.417163	4.832687	1.341136

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	1.415731
O1	C10	1.343783
O2	C10	1.200247
O3	C21	1.365326
O3	C18	1.361707
C4	C7	1.509321
C4	C8	1.508750
C4	C5	1.501139
C4	C6	1.518650
C5	H27	1.084576
C5	C9	1.477083
C5	C6	1.509239
C6	C10	1.477916
C6	H28	1.084944
C7	H31	1.089199
C7	H30	1.091589
C7	H29	1.091618
C8	H32	1.091894
C8	H34	1.087249
C8	H33	1.091818
C9	C11	1.334571
C9	H35	1.086372
C11	C12	1.499535
C11	C13	1.498967
C12	H37	1.093272
C12	H38	1.089682
C12	H36	1.093298
C13	H40	1.087227
C13	H41	1.092718
C13	H39	1.092591
C14	C15	1.506658
C14	H43	1.091753
C14	H42	1.092594
C15	C16	1.390014
C15	C17	1.388151
C16	H44	1.081778
C16	C18	1.389133
C17	H45	1.083182
C17	C19	1.386168
C18	C20	1.389476
C19	C20	1.382978
C19	H46	1.082032
C20	H47	1.081835
C21	C23	1.389136
C21	C22	1.386173
C22	C24	1.387413
C22	H48	1.082228
C23	C25	1.385730
C23	H49	1.082575
C24	H50	1.082039
C24	C26	1.386569
C25	C26	1.388386
C25	H51	1.081955
C26	H52	1.081666

Total SCF energy

	Value	Units
Total Energy	-1117.84717571	Eh
Nuclear Repulsion	2297.95230336	Eh
Electronic Energy	-3415.79947907	Eh
One Electron Energy	-6084.56629956	Eh
Two Electron Energy	2668.76682049	Eh
Potential Energy	-2230.70075288	Eh
Kinetic Energy	1112.85357717	Eh
Virial Ratio	2.00448720
Dispersion correction	-0.026868200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.17763	30.71462	-0.46302
y	-1.10463	1.55063	0.44600
z	-2.58006	3.15775	0.57769
μ [Debye]			2.19690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84717571	Eh
Final Single Point Energy	-1117.87404391
Nuclear Repulsion	2297.95230336	Eh
Dispersion correction	-0.026868200	Eh

Report data

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