Cyphenothrin_RR_CONF167_gas

Title:	Cyphenothrin_RR_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458373
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_CONF167_gas
O	-0.982645	1.739902	0.228864
O	-1.586967	2.641010	-1.724821
O	-1.065837	-3.408933	-0.407686
N	-2.660108	1.104342	3.005206
C	1.514026	3.512290	0.007661
C	1.823538	2.094427	-0.358861
C	0.678768	2.818073	-1.054309
C	0.957889	3.798764	1.383043
C	2.400198	4.630816	-0.491879
C	3.008560	1.698439	-1.140948
C	-0.732670	2.414401	-0.914524
C	3.609519	0.506168	-1.130429
C	3.172528	-0.672728	-0.315980
C	4.817353	0.252828	-1.983191
C	-2.309307	1.282467	0.420229
C	-2.549590	-0.059403	-0.228447
C	-2.491637	1.188502	1.871929
C	-1.647165	-1.093219	-0.002342
C	-3.672238	-0.257037	-1.012208
C	-1.893126	-2.342540	-0.551226
C	-3.903620	-1.510808	-1.562308
C	-3.027521	-2.553204	-1.331014
C	-0.109862	-3.439692	0.569586
C	1.188891	-3.732212	0.184032
C	-0.425253	-3.252778	1.909735
C	2.180990	-3.837104	1.147677
C	0.577926	-3.347190	2.861374
C	1.882348	-3.637885	2.486625
H	1.503058	1.374509	0.384456
H	0.878407	3.149795	-2.066828
H	0.292064	4.663582	1.363285
H	0.411936	2.964202	1.814272
H	1.779259	4.034625	2.061832
H	2.727319	4.494473	-1.521454
H	1.868181	5.582261	-0.446844
H	3.291530	4.717995	0.131459
H	3.424291	2.456843	-1.796985
H	2.981132	-1.530118	-0.965105
H	3.959383	-0.980134	0.377252
H	2.269658	-0.507058	0.266907
H	4.635792	-0.563090	-2.687373
H	5.107954	1.131547	-2.557730
H	5.673710	-0.046649	-1.373652
H	-3.030904	2.010508	0.036037
H	-0.764886	-0.918754	0.600394
H	-4.359314	0.557650	-1.199103
H	-4.777189	-1.676250	-2.178234
H	-3.205100	-3.532972	-1.754187
H	1.412945	-3.883266	-0.863874
H	-1.442679	-3.036338	2.209838
H	3.194047	-4.067506	0.845114
H	0.333166	-3.198326	3.904565
H	2.658993	-3.714351	3.235386

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	1.416298
O1	C11	1.350841
O2	C11	1.199065
O3	C20	1.357278
O3	C23	1.367441
N4	C17	1.148818
C5	C6	1.496820
C5	C8	1.510970
C5	C9	1.511933
C5	C7	1.519004
C6	H29	1.083286
C6	C10	1.474023
C6	C7	1.522435
C7	H30	1.084016
C7	C11	1.474669
C8	H33	1.091345
C8	H31	1.091615
C8	H32	1.086516
C9	H35	1.091017
C9	H34	1.088863
C9	H36	1.091157
C10	C12	1.335205
C10	H37	1.085538
C12	C13	1.498027
C12	C14	1.500082
C13	H38	1.092297
C13	H39	1.092799
C13	H40	1.087372
C14	H41	1.092959
C14	H43	1.092965
C14	H42	1.089354
C15	C17	1.466120
C15	H44	1.094691
C15	C16	1.509679
C16	C19	1.383358
C16	C18	1.390780
C18	H45	1.082656
C18	C20	1.386569
C19	H46	1.081997
C19	C21	1.388557
C20	C22	1.392588
C21	C22	1.381172
C21	H47	1.081600
C22	H48	1.081922
C23	C25	1.389391
C23	C24	1.385994
C24	C26	1.387038
C24	H49	1.082185
C25	H50	1.082619
C25	C27	1.385965
C26	C28	1.386238
C26	H51	1.082088
C27	H52	1.081811
C27	C28	1.387969
C28	H53	1.081512

Total SCF energy

	Value	Units
Total Energy	-1210.08023207	Eh
Nuclear Repulsion	2563.39154205	Eh
Electronic Energy	-3773.47177411	Eh
One Electron Energy	-6737.54586957	Eh
Two Electron Energy	2964.07409546	Eh
Potential Energy	-2414.84952359	Eh
Kinetic Energy	1204.76929153	Eh
Virial Ratio	2.00440826
Dispersion correction	-0.028083947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.07990	-27.96603	1.11387
y	10.54158	-10.81335	-0.27177
z	-3.22289	2.70178	-0.52111
μ [Debye]			3.20117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08023207	Eh
Final Single Point Energy	-1210.10831601
Nuclear Repulsion	2563.39154205	Eh
Dispersion correction	-0.028083947	Eh

Report data

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