Cyphenothrin_RS_CONF29_gas

Title:	Cyphenothrin_RS_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458953
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF29_gas
O	-2.402237	2.913221	-1.619948
O	-2.163595	-1.926026	0.646088
O	-1.900234	0.134212	1.473903
O	2.817904	0.595679	0.603388
N	-1.107893	-4.912113	1.606566
C	-3.759821	1.069801	-0.711429
C	-4.745017	0.668510	0.329316
C	-3.663488	-0.316330	-0.084433
C	-2.708360	2.113389	-0.491710
C	-1.385856	2.057406	-1.119041
C	-4.746308	1.300631	1.699704
C	-6.133985	0.314608	-0.150522
C	-2.504536	-0.627270	0.766792
C	-0.230488	2.754753	-0.449962
C	-0.992976	0.908996	-2.010756
C	-0.960634	-2.322530	1.296891
C	0.245934	-1.929929	0.478806
C	-1.057057	-3.774240	1.460158
C	1.052843	-0.892347	0.914029
C	0.505163	-2.559083	-0.734115
C	2.119683	-0.468182	0.130329
C	1.571783	-2.130686	-1.504073
C	2.381003	-1.082817	-1.087295
C	4.095961	0.830130	0.174787
C	4.386176	2.082063	-0.342760
C	5.089387	-0.130986	0.308925
C	5.687136	2.376776	-0.723241
C	6.382567	0.172461	-0.085390
C	6.687164	1.424427	-0.601203
H	-4.124323	1.053310	-1.733688
H	-3.992507	-1.144642	-0.700436
H	-2.787689	2.669955	0.440798
H	-5.322096	2.227519	1.673656
H	-5.228676	0.636148	2.418249
H	-3.756932	1.532013	2.082526
H	-6.616584	-0.388417	0.530169
H	-6.122755	-0.137425	-1.142959
H	-6.756549	1.209286	-0.204309
H	-0.568527	3.581704	0.173880
H	0.462013	3.155859	-1.192831
H	0.320977	2.058469	0.181372
H	-0.345660	1.261364	-2.815902
H	-1.851382	0.417574	-2.465507
H	-0.432163	0.161996	-1.448453
H	-0.895767	-1.878425	2.295009
H	0.848292	-0.386351	1.848644
H	-0.116702	-3.376853	-1.075056
H	1.777356	-2.610854	-2.451244
H	3.200184	-0.751329	-1.711354
H	3.598061	2.817979	-0.434868
H	4.856448	-1.103467	0.723866
H	5.915916	3.356110	-1.121809
H	7.158629	-0.573732	0.021063
H	7.700020	1.656892	-0.900526

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	C10	1.419985
O1	C9	1.416462
O2	C13	1.348176
O2	C16	1.424035
O3	C13	1.202099
O4	C24	1.368246
O4	C21	1.357607
N5	C18	1.148379
C6	C9	1.497639
C6	H30	1.085425
C6	C7	1.488219
C6	C8	1.524389
C7	C11	1.509153
C7	C12	1.511530
C7	C8	1.520133
C8	H31	1.083427
C8	C13	1.471203
C9	C10	1.464819
C9	H32	1.088866
C10	C15	1.506106
C10	C14	1.506265
C11	H34	1.091111
C11	H35	1.085797
C11	H33	1.091481
C12	H37	1.090592
C12	H36	1.091094
C12	H38	1.091296
C14	H41	1.089728
C14	H40	1.091924
C14	H39	1.089632
C15	H44	1.090277
C15	H43	1.088648
C15	H42	1.091532
C16	C18	1.464041
C16	H45	1.094384
C16	C17	1.509704
C17	C19	1.384593
C17	C20	1.390759
C19	C21	1.390054
C19	H46	1.082302
C20	C22	1.383487
C20	H47	1.082453
C21	C23	1.388767
C22	H48	1.081644
C22	C23	1.388009
C23	H49	1.081846
C24	C25	1.385430
C24	C26	1.388752
C25	H50	1.082211
C25	C27	1.387126
C26	C28	1.385597
C26	H51	1.082661
C27	H52	1.081800
C27	C29	1.386333
C28	C29	1.387898
C28	H53	1.081854
C29	H54	1.081440

Total SCF energy

	Value	Units
Total Energy	-1285.30281383	Eh
Nuclear Repulsion	2751.23991705	Eh
Electronic Energy	-4036.54273088	Eh
One Electron Energy	-7216.06489745	Eh
Two Electron Energy	3179.52216656	Eh
Potential Energy	-2565.05178004	Eh
Kinetic Energy	1279.74896621	Eh
Virial Ratio	2.00433979
Dispersion correction	-0.031433366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.38019	12.92065	0.54046
y	14.70863	-14.05482	0.65381
z	-6.70913	6.20688	-0.50224
μ [Debye]			2.50572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30281383	Eh
Final Single Point Energy	-1285.3342472
Nuclear Repulsion	2751.23991705	Eh
Dispersion correction	-0.031433366	Eh

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