Cyphenothrin_RS_CONF1_gas

Title:	Cyphenothrin_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420241
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF1_gas
O	-2.445433	2.507783	-2.162097
O	-1.735202	-1.734428	1.060842
O	-0.815053	0.295735	1.174063
O	3.607005	-0.519992	-0.821607
N	-0.868421	-4.819347	1.847493
C	-3.353373	1.233302	-0.260084
C	-3.715101	1.385967	1.174948
C	-3.154877	0.058052	0.689595
C	-2.186986	1.908421	-0.906367
C	-1.571752	1.388821	-2.130933
C	-2.932100	2.286382	2.098400
C	-5.190639	1.359843	1.502812
C	-1.786902	-0.389635	1.000723
C	-0.123858	1.688719	-2.414778
C	-2.081768	0.130690	-2.785169
C	-0.450222	-2.301402	1.290350
C	0.459820	-2.149694	0.094196
C	-0.699343	-3.711229	1.598331
C	1.628858	-1.418288	0.226962
C	0.102691	-2.696014	-1.131742
C	2.436909	-1.205138	-0.882174
C	0.922873	-2.488864	-2.229230
C	2.080808	-1.736341	-2.115107
C	3.772915	0.539646	0.026483
C	5.043136	0.711339	0.558742
C	2.760816	1.448639	0.310246
C	5.303588	1.803395	1.370856
C	3.034920	2.530766	1.132975
C	4.301863	2.716623	1.665174
H	-4.189861	1.100157	-0.938321
H	-3.869010	-0.751407	0.596746
H	-1.556348	2.503337	-0.248942
H	-1.867173	2.318262	1.892565
H	-3.320103	3.303660	2.025422
H	-3.053998	1.961471	3.132756
H	-5.359406	1.012989	2.523379
H	-5.748761	0.705030	0.832536
H	-5.616531	2.360676	1.414650
H	0.500899	0.845808	-2.116153
H	0.219456	2.576196	-1.883372
H	0.035946	1.855274	-3.481557
H	-1.520935	-0.732562	-2.425305
H	-1.946323	0.183782	-3.866727
H	-3.138053	-0.046630	-2.593584
H	0.018969	-1.844677	2.168308
H	1.892612	-0.994270	1.187200
H	-0.803493	-3.280163	-1.231941
H	0.654744	-2.909891	-3.188870
H	2.716901	-1.562520	-2.972888
H	5.819063	-0.006281	0.327122
H	1.765075	1.321317	-0.093452
H	6.296375	1.935029	1.780270
H	2.244468	3.235754	1.353990
H	4.506825	3.565910	2.302510

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	1.415234
O1	C10	1.419988
O2	C16	1.423133
O2	C13	1.347129
O3	C13	1.201778
O4	C24	1.367339
O4	C21	1.357283
N5	C18	1.148301
C6	C7	1.487774
C6	C9	1.494632
C6	H30	1.085101
C6	C8	1.523976
C7	C12	1.511751
C7	C11	1.508841
C7	C8	1.520782
C8	C13	1.472610
C8	H31	1.083435
C9	H32	1.088043
C9	C10	1.465626
C10	C15	1.506995
C10	C14	1.505624
C11	H35	1.091017
C11	H33	1.085105
C11	H34	1.091204
C12	H36	1.091030
C12	H38	1.091248
C12	H37	1.090665
C14	H39	1.090870
C14	H41	1.091465
C14	H40	1.089896
C15	H43	1.091298
C15	H44	1.088065
C15	H42	1.090523
C16	H45	1.095239
C16	C17	1.510621
C16	C18	1.464420
C17	C19	1.385363
C17	C20	1.388859
C19	H46	1.082319
C19	C21	1.388727
C20	C22	1.385673
C20	H47	1.082792
C21	C23	1.388923
C22	C23	1.385687
C22	H48	1.081696
C23	H49	1.081950
C24	C25	1.387890
C24	C26	1.389653
C25	C27	1.385623
C25	H50	1.081984
C26	C28	1.386728
C26	H51	1.081981
C27	H52	1.081930
C27	C29	1.387105
C28	H53	1.081975
C28	C29	1.386695
C29	H54	1.081432

Total SCF energy

	Value	Units
Total Energy	-1285.30086033	Eh
Nuclear Repulsion	2807.81644778	Eh
Electronic Energy	-4093.11730812	Eh
One Electron Energy	-7328.95740859	Eh
Two Electron Energy	3235.84010047	Eh
Potential Energy	-2565.05699567	Eh
Kinetic Energy	1279.75613534	Eh
Virial Ratio	2.00433264
Dispersion correction	-0.032218350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.72467	14.63023	-0.09445
y	17.64978	-16.73150	0.91828
z	-3.82791	3.81496	-0.01294
μ [Debye]			2.34662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30086033	Eh
Final Single Point Energy	-1285.33307868
Nuclear Repulsion	2807.81644778	Eh
Dispersion correction	-0.032218350	Eh

Report data

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