Cyphenothrin_RR_CONF814_water

Title:	Cyphenothrin_RR_CONF814_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458924
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_CONF814_water
O	-0.603080	1.602716	-0.200575
O	-1.127915	3.487892	0.872020
O	0.026646	-3.312026	-0.770807
N	-2.086354	0.768778	2.742634
C	1.316499	4.624790	-0.784680
C	1.739448	4.334329	0.610736
C	1.017227	3.257162	-0.179877
C	0.204871	5.615238	-1.025375
C	2.348547	4.613461	-1.885057
C	3.161324	4.129455	0.990265
C	-0.330011	2.851499	0.225556
C	3.589797	3.223273	1.872671
C	2.678629	2.270705	2.584820
C	5.043382	3.081519	2.204754
C	-1.863437	1.053759	0.148723
C	-1.971587	-0.306131	-0.492693
C	-1.972795	0.920218	1.607764
C	-0.945313	-1.227745	-0.320183
C	-3.098359	-0.635270	-1.230505
C	-1.045917	-2.475120	-0.912069
C	-3.189762	-1.895933	-1.806705
C	-2.168452	-2.819469	-1.658851
C	-0.184517	-4.661866	-0.613593
C	0.606093	-5.522981	-1.358572
C	-1.109861	-5.149841	0.300446
C	0.471258	-6.893243	-1.181335
C	-1.240617	-6.521615	0.459814
C	-0.453910	-7.397265	-0.277770
H	1.117931	4.801026	1.371964
H	1.632064	2.448545	-0.557635
H	-0.482296	5.700797	-0.186741
H	0.634323	6.604223	-1.195859
H	-0.371742	5.351113	-1.913598
H	1.875961	4.408122	-2.847078
H	2.838387	5.586158	-1.959571
H	3.121438	3.861155	-1.728702
H	3.890743	4.783415	0.520386
H	2.900325	2.255218	3.654288
H	1.623022	2.509452	2.467783
H	2.832799	1.249721	2.224363
H	5.666406	3.765800	1.629451
H	5.222669	3.269355	3.266236
H	5.388716	2.062940	2.009723
H	-2.683037	1.695091	-0.188893
H	-0.067259	-0.985255	0.266737
H	-3.896678	0.084045	-1.359603
H	-4.061879	-2.158702	-2.390006
H	-2.246291	-3.791378	-2.129066
H	1.322543	-5.124209	-2.065399
H	-1.717546	-4.472470	0.887556
H	1.089228	-7.566762	-1.760433
H	-1.959037	-6.905588	1.171999
H	-0.559340	-8.465647	-0.145500

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	C15	1.418401
O1	C11	1.347447
O2	C11	1.208124
O3	C20	1.367757
O3	C23	1.375272
N4	C17	1.150548
C5	C6	1.486755
C5	C9	1.508669
C5	C8	1.508190
C5	C7	1.525043
C6	C10	1.485849
C6	H29	1.087914
C6	C7	1.518868
C7	H30	1.083784
C7	C11	1.464237
C8	H32	1.091598
C8	H31	1.087578
C8	H33	1.091414
C9	H35	1.091620
C9	H36	1.089849
C9	H34	1.091323
C10	H37	1.086509
C10	C12	1.335438
C12	C14	1.497759
C12	C13	1.498255
C13	H38	1.092314
C13	H39	1.088579
C13	H40	1.093666
C14	H42	1.092781
C14	H43	1.093067
C14	H41	1.089666
C15	C17	1.469215
C15	C16	1.507452
C15	H44	1.094091
C16	C19	1.386475
C16	C18	1.390097
C18	H45	1.083631
C18	C20	1.384339
C19	H46	1.082309
C19	C21	1.389112
C20	C22	1.391526
C21	C22	1.384866
C21	H47	1.081608
C22	H48	1.082482
C23	C25	1.389190
C23	C24	1.386210
C24	C26	1.388240
C24	H49	1.082554
C25	C27	1.387177
C25	H50	1.082964
C26	H51	1.082067
C26	C28	1.387949
C27	H52	1.082021
C27	C28	1.389137
C28	H53	1.081689

Solvation input


CPCM Dielectric	-0.03718252Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09298637	Eh
Nuclear Repulsion	2415.03289088	Eh
Electronic Energy	-3625.12587724	Eh
One Electron Energy	-6441.74217722	Eh
Two Electron Energy	2816.61629997	Eh
Potential Energy	-2414.79512529	Eh
Kinetic Energy	1204.70213893	Eh
Virial Ratio	2.00447484
Dispersion correction	-0.024781922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.76712	-21.24150	0.52562
y	20.08086	-20.91338	-0.83252
z	-1.08324	-1.31213	-2.39537
μ [Debye]			6.58278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09298637	Eh
Final Single Point Energy	-1210.11776829
CPCM Dielectric	-0.03718252	Eh
Nuclear Repulsion	2415.03289088	Eh
Dispersion correction	-0.024781922	Eh

Report data

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