Cyphenothrin_RR_CONF110_gas

Title:	Cyphenothrin_RR_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420827
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_CONF110_gas
O	-1.145185	1.914159	-0.592030
O	0.567816	0.476529	-0.611896
O	-2.013084	-3.741058	0.266086
N	-3.994755	2.209555	-2.244733
C	1.424708	2.304381	1.825506
C	2.300178	2.549422	0.632956
C	0.797883	2.600842	0.472336
C	1.364278	0.910341	2.401923
C	1.275754	3.381855	2.872383
C	3.091944	3.783472	0.459586
C	0.113733	1.541194	-0.290858
C	4.391255	3.860103	0.162817
C	5.292101	2.679033	-0.034083
C	5.065461	5.189739	-0.001922
C	-1.949354	0.934238	-1.236347
C	-2.395385	-0.139408	-0.272704
C	-3.090477	1.664248	-1.792995
C	-1.996289	-1.448194	-0.489449
C	-3.158067	0.193354	0.839501
C	-2.350514	-2.434544	0.422909
C	-3.517335	-0.800619	1.734533
C	-3.111878	-2.111089	1.537759
C	-0.866185	-4.088870	-0.392901
C	-0.942223	-5.155320	-1.276028
C	0.344174	-3.446914	-0.161334
C	0.202726	-5.584000	-1.930110
C	1.477521	-3.878098	-0.832494
C	1.414499	-4.944811	-1.717167
H	2.742350	1.647872	0.223513
H	0.343551	3.581566	0.382438
H	0.388753	0.714780	2.851482
H	1.552508	0.135639	1.662320
H	2.115596	0.807145	3.186821
H	1.246702	4.385068	2.449981
H	0.355132	3.237473	3.439937
H	2.110330	3.346916	3.574601
H	2.552495	4.718412	0.579631
H	4.795706	1.720914	0.099990
H	5.729589	2.690116	-1.035349
H	6.127827	2.715902	0.668865
H	5.492274	5.290938	-1.002991
H	4.379943	6.021696	0.154064
H	5.894387	5.300965	0.701504
H	-1.406495	0.479351	-2.071495
H	-1.392321	-1.689495	-1.354406
H	-3.472871	1.215701	1.005273
H	-4.114558	-0.554088	2.602039
H	-3.383039	-2.887622	2.240712
H	-1.893330	-5.643873	-1.441955
H	0.405492	-2.611130	0.523925
H	0.141330	-6.417523	-2.617158
H	2.417506	-3.371743	-0.658664
H	2.304019	-5.275582	-2.235695

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	1.347101
O1	C15	1.421998
O2	C11	1.201153
O3	C23	1.367704
O3	C20	1.358467
N4	C17	1.148541
C5	C7	1.520483
C5	C8	1.509720
C5	C6	1.499556
C5	C9	1.509665
C6	H29	1.084413
C6	C7	1.511732
C6	C10	1.476425
C7	H30	1.084582
C7	C11	1.474239
C8	H32	1.087477
C8	H33	1.091418
C8	H31	1.091786
C9	H36	1.091260
C9	H34	1.088900
C9	H35	1.091104
C10	H37	1.086061
C10	C12	1.334973
C12	C13	1.498406
C12	C14	1.499875
C13	H39	1.092727
C13	H40	1.092672
C13	H38	1.087371
C14	H41	1.092955
C14	H42	1.089229
C14	H43	1.092839
C15	C16	1.510055
C15	H44	1.095030
C15	C17	1.464559
C16	C19	1.389034
C16	C18	1.385344
C18	H45	1.082199
C18	C20	1.389517
C19	H46	1.082486
C19	C21	1.384969
C20	C22	1.388232
C21	H47	1.081674
C21	C22	1.385802
C22	H48	1.081977
C23	C25	1.389496
C23	C24	1.386727
C24	C26	1.386542
C24	H49	1.082045
C25	H50	1.082532
C25	C27	1.385948
C26	H51	1.081927
C26	C28	1.386471
C27	C28	1.387262
C27	H52	1.081750
C28	H53	1.081447

Total SCF energy

	Value	Units
Total Energy	-1210.08341701	Eh
Nuclear Repulsion	2483.89622307	Eh
Electronic Energy	-3693.97964008	Eh
One Electron Energy	-6578.66429362	Eh
Two Electron Energy	2884.68465354	Eh
Potential Energy	-2414.85193658	Eh
Kinetic Energy	1204.76851957	Eh
Virial Ratio	2.00441155
Dispersion correction	-0.025793142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.14966	-31.60577	1.54389
y	18.35751	-18.50936	-0.15184
z	12.86468	-11.89235	0.97233
μ [Debye]			4.65371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08341701	Eh
Final Single Point Energy	-1210.10921015
Nuclear Repulsion	2483.89622307	Eh
Dispersion correction	-0.025793142	Eh

Report data

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