Cyphenothrin_RS_CONF8_gas

Title:	Cyphenothrin_RS_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458966
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF8_gas
O	-3.001124	3.473349	0.190459
O	-1.209890	-1.490241	-0.483383
O	-2.603487	-0.627672	1.036836
O	3.488812	0.785117	0.431671
N	0.768233	-4.139294	-0.521802
C	-3.348625	1.398001	-1.092527
C	-4.296360	0.293937	-1.403667
C	-2.814974	-0.018733	-1.272283
C	-3.298891	2.089896	0.234275
C	-2.057115	2.611803	0.809960
C	-5.297985	-0.193241	-0.385251
C	-4.826057	0.228731	-2.818098
C	-2.246235	-0.714081	-0.107620
C	-1.945309	2.746951	2.305441
C	-0.738892	2.452859	0.099020
C	-0.483367	-2.119660	0.565098
C	0.483761	-1.160393	1.217206
C	0.213347	-3.247256	-0.057935
C	1.566310	-0.676824	0.490152
C	0.252651	-0.724883	2.513189
C	2.429627	0.237403	1.078348
C	1.116349	0.198256	3.085555
C	2.203043	0.678064	2.378499
C	4.132281	0.097998	-0.561812
C	4.411851	0.782779	-1.733702
C	4.550538	-1.215413	-0.390369
C	5.117943	0.146228	-2.743385
C	5.244708	-1.843094	-1.412620
C	5.531380	-1.168094	-2.590425
H	-3.104692	2.057457	-1.919419
H	-2.292098	-0.217709	-2.200081
H	-4.092922	1.826994	0.931255
H	-6.192056	0.431092	-0.428309
H	-5.601441	-1.215386	-0.616167
H	-4.932553	-0.185482	0.636907
H	-5.721186	0.844404	-2.917778
H	-5.091844	-0.794120	-3.089090
H	-4.097549	0.587205	-3.546093
H	-1.335467	3.612128	2.572406
H	-1.472004	1.860066	2.727067
H	-2.922386	2.866783	2.772510
H	-0.110282	3.329031	0.268366
H	-0.851417	2.327733	-0.976737
H	-0.199461	1.588144	0.487442
H	-1.164908	-2.524412	1.319826
H	1.735915	-1.014649	-0.525507
H	-0.602500	-1.089474	3.065731
H	0.942614	0.544656	4.095548
H	2.882645	1.394052	2.821384
H	4.083422	1.807618	-1.845358
H	4.338964	-1.745043	0.529776
H	5.338670	0.682075	-3.656872
H	5.566892	-2.867347	-1.281762
H	6.075315	-1.664110	-3.382580

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	C9	1.415813
O1	C10	1.420280
O2	C13	1.348196
O2	C16	1.422433
O3	C13	1.202030
O4	C24	1.368647
O4	C21	1.356486
N5	C18	1.148391
C6	C9	1.497196
C6	H30	1.085420
C6	C7	1.487941
C6	C8	1.524543
C7	C8	1.519713
C7	C12	1.511769
C7	C11	1.509227
C8	H31	1.083420
C8	C13	1.470854
C9	C10	1.464858
C9	H32	1.088753
C10	C14	1.505732
C10	C15	1.506124
C11	H35	1.085545
C11	H33	1.091333
C11	H34	1.090957
C12	H38	1.090506
C12	H37	1.091010
C12	H36	1.090984
C14	H39	1.091654
C14	H40	1.090115
C14	H41	1.089584
C15	H43	1.088840
C15	H44	1.090683
C15	H42	1.091561
C16	C17	1.510223
C16	C18	1.464600
C16	H45	1.094503
C17	C19	1.390812
C17	C20	1.386598
C19	H46	1.083723
C19	C21	1.388201
C20	H47	1.081440
C20	C22	1.387719
C21	C23	1.391372
C22	C23	1.382407
C22	H48	1.081787
C23	H49	1.081963
C24	C25	1.385789
C24	C26	1.389021
C25	C27	1.386803
C25	H50	1.081955
C26	H51	1.082561
C26	C28	1.385948
C27	H52	1.081809
C27	C29	1.386279
C28	C29	1.387455
C28	H53	1.081675
C29	H54	1.081391

Total SCF energy

	Value	Units
Total Energy	-1285.30255160	Eh
Nuclear Repulsion	2763.60351835	Eh
Electronic Energy	-4048.90606995	Eh
One Electron Energy	-7240.90769343	Eh
Two Electron Energy	3192.00162347	Eh
Potential Energy	-2565.05101502	Eh
Kinetic Energy	1279.74846342	Eh
Virial Ratio	2.00433998
Dispersion correction	-0.031155170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.26929	18.13640	-0.13290
y	11.71783	-11.40871	0.30912
z	-3.03126	3.05847	0.02721
μ [Debye]			0.85804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.3025516	Eh
Final Single Point Energy	-1285.33370677
Nuclear Repulsion	2763.60351835	Eh
Dispersion correction	-0.031155170	Eh

Report data

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