Cyphenothrin_RR_CONF194_water

Title:	Cyphenothrin_RR_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413506
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF194_water
O	-1.175061	1.817920	1.142466
O	-0.531096	2.407716	-0.915784
O	-0.204923	-2.911742	-0.098858
N	-3.915655	0.855684	2.686640
C	2.249174	1.728407	0.507940
C	2.152649	3.187793	0.171068
C	1.015965	2.525313	0.915820
C	2.167603	0.730035	-0.620803
C	3.136787	1.266217	1.636961
C	2.950414	4.214926	0.869408
C	-0.270185	2.274691	0.253936
C	3.598617	5.242474	0.310927
C	3.638280	5.540758	-1.156521
C	4.364684	6.212053	1.160128
C	-2.402893	1.343402	0.611692
C	-2.230653	0.078893	-0.201167
C	-3.238103	1.076042	1.783888
C	-1.333412	-0.890679	0.224393
C	-2.974380	-0.105514	-1.357146
C	-1.161184	-2.038899	-0.534094
C	-2.805133	-1.269036	-2.093806
C	-1.896234	-2.237703	-1.697332
C	-0.316192	-4.251328	-0.392273
C	0.777666	-4.878041	-0.967393
C	-1.461299	-4.966164	-0.065996
C	0.726437	-6.244051	-1.211958
C	-1.502704	-6.328140	-0.325282
C	-0.412580	-6.971722	-0.897648
H	1.944387	3.381328	-0.875701
H	0.942395	2.727879	1.978838
H	1.600592	1.092593	-1.475988
H	3.174186	0.501072	-0.975408
H	1.717355	-0.207430	-0.286912
H	3.140610	1.949927	2.484368
H	2.806478	0.292439	2.002730
H	4.166259	1.156608	1.290654
H	3.003035	4.118237	1.949951
H	3.120838	4.808451	-1.772154
H	3.195620	6.519002	-1.360169
H	4.671861	5.595163	-1.506090
H	3.990084	7.230265	1.026305
H	4.305815	5.968228	2.220626
H	5.419838	6.232709	0.875835
H	-2.906468	2.111401	0.015375
H	-0.753114	-0.762362	1.130324
H	-3.670765	0.655212	-1.685228
H	-3.373645	-1.418020	-3.001884
H	-1.759890	-3.126592	-2.299211
H	1.662088	-4.304736	-1.214619
H	-2.309447	-4.470406	0.389557
H	1.580873	-6.736523	-1.657103
H	-2.392519	-6.889097	-0.071512
H	-0.450724	-8.034835	-1.093658

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	1.347934
O1	C15	1.419317
O2	C11	1.205825
O3	C20	1.365914
O3	C23	1.375850
N4	C17	1.150042
C5	C6	1.500869
C5	C9	1.508696
C5	C7	1.523886
C5	C8	1.509126
C6	C10	1.476181
C6	H29	1.084691
C6	C7	1.511815
C7	H30	1.084644
C7	C11	1.468020
C8	H33	1.092267
C8	H32	1.091503
C8	H31	1.088251
C9	H34	1.088840
C9	H36	1.091675
C9	H35	1.091391
C10	H37	1.086136
C10	C12	1.337132
C12	C13	1.497982
C12	C14	1.499361
C13	H40	1.092450
C13	H38	1.087669
C13	H39	1.092878
C14	H42	1.089758
C14	H43	1.092977
C14	H41	1.093156
C15	C17	1.463933
C15	C16	1.513073
C15	H44	1.094991
C16	C18	1.387881
C16	C19	1.386875
C18	H45	1.083477
C18	C20	1.386858
C19	C21	1.387478
C19	H46	1.082263
C20	C22	1.390304
C21	C22	1.386220
C21	H47	1.081669
C22	H48	1.082114
C23	C24	1.385661
C23	C25	1.388783
C24	H49	1.082590
C24	C26	1.388676
C25	C27	1.387055
C25	H50	1.082894
C26	C28	1.387680
C26	H51	1.082009
C27	H52	1.082055
C27	C28	1.389306
C28	H53	1.081704

Solvation input


CPCM Dielectric	-0.03662912Eh
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	-1210.09330705	Eh
Nuclear Repulsion	2454.14731279	Eh
Electronic Energy	-3664.24061984	Eh
One Electron Energy	-6519.90569634	Eh
Two Electron Energy	2855.66507650	Eh
Potential Energy	-2414.79085141	Eh
Kinetic Energy	1204.69754436	Eh
Virial Ratio	2.00447894
Dispersion correction	-0.025818530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.43359	-29.10392	1.32967
y	17.63022	-18.08443	-0.45421
z	-3.57732	2.36966	-1.20766
μ [Debye]			4.70938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09330705	Eh
Final Single Point Energy	-1210.11912558
CPCM Dielectric	-0.03662912	Eh
Nuclear Repulsion	2454.14731279	Eh
Dispersion correction	-0.025818530	Eh

Report data

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