Phenothrin_RR_CONF361_gas

Title:	Phenothrin_RR_CONF361_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461583
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_CONF361_gas
O	0.056233	-2.368680	-1.023040
O	-0.406352	-3.201231	1.001724
O	1.771217	2.600408	-0.561376
C	-3.173182	-3.888460	-0.313561
C	-3.284008	-2.628381	0.475302
C	-2.175376	-2.766807	-0.548667
C	-4.146244	-4.124501	-1.444930
C	-2.756497	-5.158587	0.386056
C	-4.384684	-1.654466	0.260636
C	-0.776722	-2.822575	-0.079427
C	-4.250724	-0.328068	0.213238
C	-5.436946	0.563850	0.003484
C	-2.940329	0.383065	0.361091
C	1.432797	-2.230254	-0.670763
C	1.671947	-0.965672	0.104829
C	1.661914	0.255994	-0.560008
C	1.883578	-0.994618	1.477006
C	1.853960	1.434610	0.141981
C	2.081345	0.189556	2.171680
C	2.063184	1.409483	1.516242
C	2.645202	3.617404	-0.315990
C	2.151013	4.910427	-0.419319
C	3.988094	3.398533	-0.031412
C	3.004945	5.987191	-0.240648
C	4.828482	4.485846	0.152601
C	4.345411	5.782078	0.050499
H	-2.933799	-2.714040	1.501685
H	-2.313255	-2.219422	-1.473895
H	-3.714605	-4.796348	-2.188689
H	-4.426510	-3.201591	-1.952606
H	-5.062089	-4.589878	-1.073911
H	-3.641370	-5.673411	0.765920
H	-2.089566	-4.978987	1.225451
H	-2.252856	-5.838190	-0.304509
H	-5.382652	-2.072827	0.160622
H	-6.360109	-0.001309	-0.118301
H	-5.304950	1.188938	-0.883165
H	-5.568637	1.245833	0.847105
H	-3.003777	1.140980	1.145383
H	-2.678466	0.912972	-0.558395
H	-2.114272	-0.277583	0.611692
H	1.959950	-2.200970	-1.624432
H	1.782527	-3.102195	-0.115939
H	1.500191	0.300324	-1.630547
H	1.876873	-1.939430	2.002783
H	2.237819	0.165636	3.241949
H	2.205195	2.330059	2.067637
H	1.103626	5.063104	-0.644035
H	4.378067	2.391525	0.041148
H	2.615531	6.993189	-0.324644
H	5.873921	4.313017	0.371944
H	5.008611	6.624186	0.193705

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	1.427652
O1	C10	1.337999
O2	C10	1.203928
O3	C21	1.363211
O3	C18	1.364054
C4	C5	1.490767
C4	C6	1.519538
C4	C7	1.510815
C4	C8	1.508745
C5	C9	1.485288
C5	H27	1.087863
C5	C6	1.515500
C6	C10	1.476323
C6	H28	1.083830
C7	H29	1.091269
C7	H30	1.089976
C7	H31	1.092247
C8	H34	1.091968
C8	H33	1.087031
C8	H32	1.091944
C9	C11	1.333988
C9	H35	1.086724
C11	C13	1.498234
C11	C12	1.498879
C12	H37	1.092842
C12	H36	1.089250
C12	H38	1.092767
C13	H39	1.092508
C13	H41	1.087027
C13	H40	1.093082
C14	C15	1.502632
C14	H42	1.090061
C14	H43	1.091065
C15	C16	1.390891
C15	C17	1.388703
C16	C18	1.385210
C16	H44	1.083593
C17	H45	1.081275
C17	C19	1.387066
C18	C20	1.390323
C19	C20	1.384973
C19	H46	1.081911
C20	H47	1.082434
C21	C23	1.390053
C21	C22	1.388095
C22	H48	1.082048
C22	C24	1.385837
C23	C25	1.386493
C23	H49	1.082317
C24	H50	1.082003
C24	C26	1.386970
C25	H51	1.082092
C25	C26	1.387083
C26	H52	1.081429

Total SCF energy

	Value	Units
Total Energy	-1117.84708172	Eh
Nuclear Repulsion	2208.71394572	Eh
Electronic Energy	-3326.56102744	Eh
One Electron Energy	-5906.26985437	Eh
Two Electron Energy	2579.70882693	Eh
Potential Energy	-2230.70566486	Eh
Kinetic Energy	1112.85858314	Eh
Virial Ratio	2.00448260
Dispersion correction	-0.024338536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.63434	24.69160	0.05726
y	-10.28944	10.66988	0.38045
z	-0.49708	0.28822	-0.20885
μ [Debye]			1.11271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84708172	Eh
Final Single Point Energy	-1117.87142025
Nuclear Repulsion	2208.71394572	Eh
Dispersion correction	-0.024338536	Eh

Report data

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