Cyphenothrin_RR_CONF171_water

Title:	Cyphenothrin_RR_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458846
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_CONF171_water
O	-0.832238	1.543448	0.051584
O	-0.899297	0.368571	1.943291
O	-1.691995	-3.102515	-1.710143
N	-3.377063	2.674304	1.983663
C	2.175316	0.745868	-0.009093
C	1.982809	2.162239	0.435855
C	1.216684	1.051267	1.134586
C	1.675808	0.342438	-1.373751
C	3.438182	0.018201	0.386215
C	3.007562	2.902773	1.201551
C	-0.246958	0.932284	1.097728
C	3.533575	4.087421	0.874046
C	3.174256	4.871212	-0.351051
C	4.563965	4.735955	1.748949
C	-2.242406	1.478440	-0.049407
C	-2.786174	0.081825	-0.283506
C	-2.865230	2.124447	1.112889
C	-1.980366	-0.859779	-0.904441
C	-4.093231	-0.240526	0.061623
C	-2.467785	-2.140907	-1.119189
C	-4.578660	-1.512800	-0.201361
C	-3.767403	-2.478176	-0.777095
C	-0.376238	-3.226420	-1.330533
C	0.532299	-3.578398	-2.317676
C	0.034222	-3.062311	-0.011835
C	1.864036	-3.777774	-1.980261
C	1.370079	-3.257299	0.307574
C	2.289853	-3.615788	-0.669551
H	1.388829	2.758939	-0.247079
H	1.596644	0.764608	2.109048
H	2.488482	0.443141	-2.095703
H	1.358967	-0.702570	-1.385470
H	0.851406	0.955173	-1.731491
H	4.255745	0.292855	-0.282609
H	3.754190	0.235855	1.404996
H	3.295978	-1.060239	0.307431
H	3.357429	2.427639	2.113485
H	2.487588	4.355452	-1.018653
H	2.721500	5.827810	-0.079164
H	4.073318	5.110019	-0.923740
H	4.784499	4.143452	2.636715
H	5.498891	4.890298	1.204184
H	4.232341	5.724722	2.076626
H	-2.480759	2.105025	-0.913382
H	-0.972612	-0.615414	-1.213550
H	-4.740646	0.485903	0.535737
H	-5.595730	-1.762530	0.068534
H	-4.136276	-3.479752	-0.955809
H	0.198232	-3.700559	-3.340217
H	-0.669985	-2.789433	0.763889
H	2.570421	-4.054069	-2.751918
H	1.690464	-3.130022	1.333382
H	3.329225	-3.766202	-0.410227

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	1.415273
O1	C11	1.345545
O2	C11	1.207599
O3	C20	1.369586
O3	C23	1.375017
N4	C17	1.150027
C5	C6	1.497045
C5	C9	1.510165
C5	C8	1.508163
C5	C7	1.523235
C6	C10	1.478107
C6	H29	1.084095
C6	C7	1.519681
C7	C11	1.468933
C7	H30	1.084490
C8	H31	1.091694
C8	H33	1.087686
C8	H32	1.092047
C9	H34	1.091407
C9	H36	1.090624
C9	H35	1.088646
C10	H37	1.086178
C10	C12	1.336914
C12	C13	1.498099
C12	C14	1.499252
C13	H40	1.092389
C13	H38	1.087756
C13	H39	1.092699
C14	H42	1.093013
C14	H41	1.089873
C14	H43	1.093164
C15	C16	1.516911
C15	H44	1.093560
C15	C17	1.468389
C16	C19	1.389756
C16	C18	1.386184
C18	H45	1.082049
C18	C20	1.387438
C19	H46	1.082418
C19	C21	1.386897
C20	C22	1.385563
C21	H47	1.081499
C21	C22	1.386203
C22	H48	1.082202
C23	C24	1.387004
C23	C25	1.390818
C24	H49	1.082642
C24	C26	1.388209
C25	C27	1.387284
C25	H50	1.082644
C26	C28	1.387631
C26	H51	1.082023
C27	H52	1.082187
C27	C28	1.388982
C28	H53	1.081743

Solvation input


CPCM Dielectric	-0.03967928Eh
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	-1210.09044386	Eh
Nuclear Repulsion	2589.88972680	Eh
Electronic Energy	-3799.98017066	Eh
One Electron Energy	-6790.97576444	Eh
Two Electron Energy	2990.99559378	Eh
Potential Energy	-2414.78538543	Eh
Kinetic Energy	1204.69494157	Eh
Virial Ratio	2.00447873
Dispersion correction	-0.030473474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.14330	-31.23195	1.91135
y	14.03931	-14.03057	0.00874
z	-2.18621	0.03446	-2.15175
μ [Debye]			7.31551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09044386	Eh
Final Single Point Energy	-1210.12091733
CPCM Dielectric	-0.03967928	Eh
Nuclear Repulsion	2589.8897268	Eh
Dispersion correction	-0.030473474	Eh

Report data

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