Cyphenothrin_RR_CONF154_water

Title:	Cyphenothrin_RR_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413524
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_CONF154_water
O	-0.672151	0.762346	1.415522
O	-0.833171	2.298561	-0.198718
O	-1.952617	-3.348474	-1.475973
N	-2.708559	-0.594357	3.624266
C	2.164834	1.456624	-0.688004
C	2.108306	2.771286	0.013138
C	1.322647	1.591759	0.574396
C	1.505223	1.322340	-2.038764
C	3.386594	0.580778	-0.549762
C	3.241677	3.328858	0.782291
C	-0.141608	1.621615	0.522750
C	3.272590	4.534895	1.358803
C	2.136823	5.510681	1.341236
C	4.490653	5.004439	2.095195
C	-2.089003	0.633667	1.401615
C	-2.575970	-0.154630	0.208448
C	-2.417857	-0.057580	2.649303
C	-2.011140	-1.396413	-0.057634
C	-3.562671	0.367984	-0.613467
C	-2.436396	-2.106916	-1.170175
C	-3.990582	-0.365065	-1.711770
C	-3.425896	-1.595935	-2.001201
C	-0.642493	-3.657013	-1.190285
C	0.398749	-2.821617	-1.574754
C	-0.392792	-4.863071	-0.555321
C	1.704734	-3.207778	-1.312312
C	0.920172	-5.241267	-0.308003
C	1.971416	-4.415504	-0.679730
H	1.478855	3.504382	-0.480807
H	1.735833	1.104884	1.449979
H	2.247216	1.494252	-2.820552
H	1.108398	0.314765	-2.180709
H	0.696703	2.031719	-2.199262
H	3.140970	-0.449046	-0.815577
H	4.176783	0.916544	-1.223969
H	3.790759	0.567048	0.461576
H	4.121084	2.700390	0.882276
H	2.419583	6.424528	0.812781
H	1.231717	5.121990	0.879259
H	1.883001	5.813009	2.360175
H	4.260583	5.200758	3.145633
H	5.301311	4.277115	2.057716
H	4.861340	5.945560	1.680854
H	-2.579410	1.611936	1.433559
H	-1.251192	-1.803103	0.599654
H	-3.991673	1.338488	-0.400853
H	-4.758347	0.034456	-2.360391
H	-3.749554	-2.161465	-2.865463
H	0.199663	-1.881797	-2.075412
H	-1.216334	-5.501727	-0.262696
H	2.518287	-2.559759	-1.611508
H	1.117150	-6.184391	0.184253
H	2.992637	-4.711911	-0.481571

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	1.422751
O1	C11	1.347910
O2	C11	1.207076
O3	C20	1.367121
O3	C23	1.375950
N4	C17	1.150300
C5	C7	1.523547
C5	C9	1.509607
C5	C8	1.509196
C5	C6	1.491017
C6	H29	1.085182
C6	C10	1.478855
C6	C7	1.524321
C7	H30	1.083705
C7	C11	1.465470
C8	H31	1.091467
C8	H33	1.087512
C8	H32	1.092166
C9	H36	1.089193
C9	H35	1.091647
C9	H34	1.091571
C10	H37	1.085507
C10	C12	1.337104
C12	C14	1.498807
C12	C13	1.497476
C13	H38	1.092856
C13	H39	1.087989
C13	H40	1.092733
C14	H43	1.093067
C14	H42	1.089757
C14	H41	1.093112
C15	C16	1.510694
C15	H44	1.094774
C15	C17	1.463794
C16	C19	1.386452
C16	C18	1.389913
C18	C20	1.386869
C18	H45	1.083949
C19	C21	1.388070
C19	H46	1.082185
C20	C22	1.389538
C21	H47	1.081568
C21	C22	1.384804
C22	H48	1.082371
C23	C24	1.389204
C23	C25	1.385679
C24	H49	1.083308
C24	C26	1.386937
C25	H50	1.082466
C25	C27	1.388551
C26	H51	1.082273
C26	C28	1.389202
C27	H52	1.081942
C27	C28	1.387508
C28	H53	1.081673

Solvation input


CPCM Dielectric	-0.03654203Eh
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	-1210.09314334	Eh
Nuclear Repulsion	2524.66697803	Eh
Electronic Energy	-3734.76012137	Eh
One Electron Energy	-6660.57249033	Eh
Two Electron Energy	2925.81236895	Eh
Potential Energy	-2414.79022735	Eh
Kinetic Energy	1204.69708402	Eh
Virial Ratio	2.00447918
Dispersion correction	-0.027151126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.83018	-28.23865	1.59152
y	21.92902	-21.20927	0.71975
z	-3.62004	2.45833	-1.16171
μ [Debye]			5.33205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09314334	Eh
Final Single Point Energy	-1210.12029446
CPCM Dielectric	-0.03654203	Eh
Nuclear Repulsion	2524.66697803	Eh
Dispersion correction	-0.027151126	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License