Cyphenothrin_RR_CONF368_gas

Title:	Cyphenothrin_RR_CONF368_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458444
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF368_gas
O	-1.309635	2.228710	0.125612
O	0.342934	1.297437	-1.057448
O	-1.813293	-3.279223	-1.623504
N	-4.582553	2.519309	-0.193710
C	2.013228	2.270239	1.442231
C	2.277765	3.137060	0.251872
C	0.852314	2.879802	0.666928
C	2.302772	0.791971	1.349144
C	2.234043	2.838030	2.823219
C	2.834464	4.511437	0.357128
C	-0.010947	2.047454	-0.189718
C	4.108350	4.796626	0.629045
C	5.147727	3.748851	0.887720
C	4.599414	6.211278	0.681532
C	-2.239401	1.434628	-0.596365
C	-2.232497	-0.006238	-0.144480
C	-3.546500	2.053273	-0.361023
C	-1.998266	-1.010984	-1.067856
C	-2.434279	-0.316654	1.194545
C	-1.986601	-2.336524	-0.658202
C	-2.406388	-1.641924	1.594853
C	-2.186844	-2.658818	0.677893
C	-1.061261	-4.389511	-1.361276
C	0.175230	-4.304607	-0.733249
C	-1.548683	-5.611616	-1.798916
C	0.919133	-5.458481	-0.543322
C	-0.789545	-6.756591	-1.610009
C	0.443256	-6.687058	-0.978948
H	2.570315	2.589090	-0.640990
H	0.335097	3.683171	1.180639
H	1.633104	0.219994	1.994370
H	2.208993	0.402709	0.338237
H	3.323732	0.599612	1.685537
H	1.619631	2.312244	3.555899
H	3.277878	2.721528	3.121168
H	1.996590	3.899101	2.882148
H	2.148751	5.332343	0.168221
H	5.610258	3.894114	1.867087
H	4.749199	2.736954	0.850365
H	5.953718	3.817376	0.152844
H	3.802417	6.929325	0.492922
H	5.035553	6.439793	1.657142
H	5.385860	6.381066	-0.057855
H	-2.035857	1.483987	-1.671414
H	-1.813358	-0.775996	-2.108198
H	-2.619247	0.466236	1.918902
H	-2.569492	-1.892993	2.634319
H	-2.178200	-3.691561	1.001367
H	0.557988	-3.346981	-0.403819
H	-2.512252	-5.657390	-2.289054
H	1.883893	-5.392504	-0.057938
H	-1.169972	-7.708985	-1.954765
H	1.031364	-7.582515	-0.830977

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	C11	1.348658
O1	C15	1.419958
O2	C11	1.200297
O3	C23	1.366402
O3	C20	1.360340
N4	C17	1.148298
C5	C7	1.523280
C5	C8	1.509231
C5	C9	1.509395
C5	C6	1.496099
C6	C7	1.506773
C6	C10	1.486575
C6	H29	1.087685
C7	C11	1.473725
C7	H30	1.084811
C8	H33	1.092026
C8	H31	1.091755
C8	H32	1.087314
C9	H35	1.091759
C9	H34	1.091225
C9	H36	1.088911
C10	C12	1.333438
C10	H37	1.086174
C12	C14	1.498379
C12	C13	1.498349
C13	H38	1.092793
C13	H40	1.092868
C13	H39	1.088189
C14	H42	1.092818
C14	H41	1.089206
C14	H43	1.092711
C15	H44	1.095261
C15	C17	1.465133
C15	C16	1.510080
C16	C18	1.384558
C16	C19	1.389267
C18	H45	1.082461
C18	C20	1.387447
C19	H46	1.082508
C19	C21	1.384689
C20	C22	1.388928
C21	H47	1.081725
C21	C22	1.386755
C22	H48	1.082251
C23	C25	1.386596
C23	C24	1.389438
C24	H49	1.082624
C24	C26	1.385961
C25	H50	1.082033
C25	C27	1.386703
C26	H51	1.081995
C26	C28	1.387671
C27	C28	1.386676
C27	H52	1.081959
C28	H53	1.081485

Total SCF energy

	Value	Units
Total Energy	-1210.08221099	Eh
Nuclear Repulsion	2433.62562854	Eh
Electronic Energy	-3643.70783954	Eh
One Electron Energy	-6478.16331483	Eh
Two Electron Energy	2834.45547529	Eh
Potential Energy	-2414.85790906	Eh
Kinetic Energy	1204.77569806	Eh
Virial Ratio	2.00440457
Dispersion correction	-0.025846316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.07650	-34.22797	1.84853
y	16.54199	-17.14247	-0.60048
z	14.35252	-13.56414	0.78838
μ [Debye]			5.33122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08221099	Eh
Final Single Point Energy	-1210.10805731
Nuclear Repulsion	2433.62562854	Eh
Dispersion correction	-0.025846316	Eh

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