Cyphenothrin_RR_CONF319_gas

Title:	Cyphenothrin_RR_CONF319_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458430
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_CONF319_gas
O	-1.074427	1.373296	-0.356461
O	-1.068425	3.379864	0.623397
O	-1.404271	-3.656195	-0.821002
N	-1.941641	0.860737	2.885451
C	1.599150	3.916534	-0.910562
C	1.981078	3.073840	0.259086
C	0.836054	2.637075	-0.647655
C	0.966510	5.266446	-0.671405
C	2.482176	3.885591	-2.136900
C	3.233424	2.275314	0.291875
C	-0.512710	2.568677	-0.063407
C	3.336293	1.006609	0.692485
C	2.181850	0.183658	1.177288
C	4.654700	0.293387	0.680078
C	-2.285780	1.050450	0.295834
C	-2.738872	-0.299545	-0.204280
C	-2.082477	0.977392	1.751242
C	-1.815192	-1.335943	-0.286366
C	-4.067258	-0.508121	-0.530091
C	-2.236943	-2.591549	-0.693752
C	-4.476355	-1.770930	-0.940369
C	-3.572670	-2.811835	-1.022234
C	-0.144814	-3.604238	-0.284280
C	0.039475	-3.584895	1.091866
C	0.940747	-3.620270	-1.144824
C	1.327210	-3.585595	1.603756
C	2.225868	-3.628963	-0.620298
C	2.423316	-3.609003	0.751931
H	1.650940	3.466944	1.218404
H	1.071359	1.810638	-1.308079
H	0.406680	5.316587	0.258068
H	1.746380	6.029323	-0.636166
H	0.287300	5.528718	-1.484314
H	1.913581	4.167014	-3.024529
H	3.305214	4.595351	-2.033184
H	2.914977	2.901364	-2.316030
H	4.136593	2.789984	-0.024890
H	1.268067	0.755575	1.312580
H	1.972148	-0.639982	0.489128
H	2.420209	-0.277970	2.137903
H	5.457684	0.914806	0.285858
H	4.937053	-0.023926	1.686739
H	4.598530	-0.613747	0.072673
H	-3.053302	1.806787	0.102199
H	-0.778094	-1.158101	-0.033444
H	-4.782895	0.301267	-0.463262
H	-5.512892	-1.944162	-1.195992
H	-3.886854	-3.797320	-1.339570
H	-0.816148	-3.572333	1.755005
H	0.776149	-3.637057	-2.214172
H	1.472537	-3.570869	2.675626
H	3.074755	-3.649794	-1.290883
H	3.426064	-3.613407	1.157480

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	1.352901
O1	C15	1.413186
O2	C11	1.199393
O3	C20	1.357574
O3	C23	1.370037
N4	C17	1.148857
C5	C8	1.509865
C5	C9	1.511488
C5	C6	1.491335
C5	C7	1.512763
C6	C10	1.485628
C6	H29	1.088032
C6	C7	1.524475
C7	C11	1.471458
C7	H30	1.083756
C8	H32	1.091522
C8	H33	1.091299
C8	H31	1.086206
C9	H35	1.091745
C9	H36	1.090003
C9	H34	1.091047
C10	H37	1.086710
C10	C12	1.334422
C12	C14	1.499012
C12	C13	1.498339
C13	H40	1.092106
C13	H38	1.086459
C13	H39	1.093582
C14	H41	1.089199
C14	H43	1.093155
C14	H42	1.092601
C15	H44	1.094820
C15	C17	1.471354
C15	C16	1.509269
C16	C19	1.383570
C16	C18	1.390699
C18	H45	1.082206
C18	C20	1.385779
C19	H46	1.082456
C19	C21	1.389379
C20	C22	1.393052
C21	C22	1.380881
C21	H47	1.081555
C22	H48	1.081940
C23	C24	1.388566
C23	C25	1.385365
C24	H49	1.082590
C24	C26	1.385746
C25	H50	1.082072
C25	C27	1.388070
C26	H51	1.081777
C26	C28	1.388381
C27	H52	1.082002
C27	C28	1.386505
C28	H53	1.081662

Total SCF energy

	Value	Units
Total Energy	-1210.07970815	Eh
Nuclear Repulsion	2564.71028129	Eh
Electronic Energy	-3774.78998943	Eh
One Electron Energy	-6740.42586965	Eh
Two Electron Energy	2965.63588022	Eh
Potential Energy	-2414.84914101	Eh
Kinetic Energy	1204.76943287	Eh
Virial Ratio	2.00440771
Dispersion correction	-0.029185395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.47013	-25.76241	0.70772
y	13.18776	-13.73248	-0.54472
z	-4.48034	3.09248	-1.38786
μ [Debye]			4.19491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07970815	Eh
Final Single Point Energy	-1210.10889354
Nuclear Repulsion	2564.71028129	Eh
Dispersion correction	-0.029185395	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License