Cyphenothrin_RS_CONF41_gas

Title:	Cyphenothrin_RS_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458959
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_CONF41_gas
O	-2.896538	3.172981	-0.970831
O	-1.788603	-1.908296	0.219389
O	-2.661315	-0.244821	1.431406
O	3.052332	-0.514999	-0.975542
N	-0.154657	-4.676906	1.002915
C	-3.727494	0.859864	-1.171668
C	-4.812421	-0.092285	-0.810796
C	-3.374369	-0.583865	-0.831639
C	-3.305414	1.997671	-0.294631
C	-1.920616	2.467709	-0.218379
C	-5.578350	0.040273	0.482868
C	-5.668586	-0.609919	-1.944221
C	-2.611461	-0.855096	0.396839
C	-1.451250	3.151215	1.038820
C	-0.826832	1.805543	-1.014529
C	-0.885484	-2.184679	1.283921
C	0.301193	-1.251476	1.246946
C	-0.482474	-3.581670	1.110551
C	1.194502	-1.318260	0.186765
C	0.464454	-0.297860	2.241854
C	2.250982	-0.421124	0.116114
C	1.526478	0.589521	2.164329
C	2.419646	0.541771	1.106689
C	4.337441	-0.047042	-0.919886
C	5.236480	-0.527248	0.023549
C	4.734147	0.882500	-1.867749
C	6.541363	-0.061707	0.013743
C	6.046395	1.332458	-1.873344
C	6.951805	0.868353	-0.931562
H	-3.634409	1.087681	-2.228804
H	-3.106349	-1.221179	-1.665812
H	-3.937519	2.180865	0.572699
H	-4.979865	0.386107	1.320095
H	-6.403611	0.741336	0.346621
H	-6.009561	-0.921878	0.763687
H	-5.110174	-0.688827	-2.877711
H	-6.510759	0.061110	-2.120609
H	-6.070480	-1.597454	-1.712258
H	-0.982400	2.425568	1.703770
H	-2.276411	3.620232	1.574022
H	-0.714717	3.923815	0.810763
H	-1.200688	1.295007	-1.900274
H	-0.295778	1.077458	-0.400881
H	-0.096223	2.547474	-1.341498
H	-1.390286	-2.100452	2.251285
H	1.081475	-2.061895	-0.593251
H	-0.240105	-0.236197	3.060001
H	1.656285	1.340656	2.931870
H	3.234518	1.251512	1.054983
H	4.921143	-1.261818	0.753973
H	4.020109	1.240246	-2.597919
H	7.243672	-0.435856	0.746953
H	6.358171	2.054046	-2.616812
H	7.972901	1.224612	-0.936284

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	1.419865
O1	C9	1.416255
O2	C13	1.348263
O2	C16	1.423109
O3	C13	1.202185
O4	C24	1.368790
O4	C21	1.357456
N5	C18	1.148299
C6	H30	1.085404
C6	C9	1.497314
C6	C7	1.487912
C6	C8	1.524687
C7	C8	1.519894
C7	C12	1.511825
C7	C11	1.509233
C8	H31	1.083443
C8	C13	1.471310
C9	C10	1.464382
C9	H32	1.088751
C10	C14	1.505999
C10	C15	1.506214
C11	H35	1.091117
C11	H34	1.091379
C11	H33	1.085695
C12	H37	1.091168
C12	H36	1.090621
C12	H38	1.091124
C14	H41	1.091513
C14	H40	1.089637
C14	H39	1.090203
C15	H42	1.088558
C15	H44	1.091403
C15	H43	1.090271
C16	H45	1.094400
C16	C17	1.510112
C16	C18	1.464260
C17	C20	1.387761
C17	C19	1.387964
C19	C21	1.387802
C19	H46	1.083602
C20	H47	1.081467
C20	C22	1.386128
C21	C23	1.391709
C22	H48	1.081745
C22	C23	1.385147
C23	H49	1.081861
C24	C26	1.385593
C24	C25	1.388862
C25	C27	1.385476
C25	H50	1.082843
C26	C28	1.387259
C26	H51	1.082119
C27	H52	1.082045
C27	C29	1.388192
C28	C29	1.386403
C28	H53	1.081960
C29	H54	1.081471

Total SCF energy

	Value	Units
Total Energy	-1285.30251400	Eh
Nuclear Repulsion	2729.35590777	Eh
Electronic Energy	-4014.65842177	Eh
One Electron Energy	-7172.31740834	Eh
Two Electron Energy	3157.65898657	Eh
Potential Energy	-2565.04829698	Eh
Kinetic Energy	1279.74578298	Eh
Virial Ratio	2.00434206
Dispersion correction	-0.030781968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.57310	15.90126	0.32816
y	15.46282	-14.49834	0.96448
z	-2.94470	3.10212	0.15742
μ [Debye]			2.62026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.302514	Eh
Final Single Point Energy	-1285.33329597
Nuclear Repulsion	2729.35590777	Eh
Dispersion correction	-0.030781968	Eh

Report data

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