Cyphenothrin_RS_CONF19_gas

Title:	Cyphenothrin_RS_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458946
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_CONF19_gas
O	-3.140812	3.297030	-0.617489
O	-1.096133	-1.576887	-0.060903
O	-2.552235	-0.416536	1.174897
O	3.557926	0.945881	0.389123
N	0.962161	-4.083100	0.618809
C	-3.369218	0.965247	-1.377612
C	-4.231699	-0.246289	-1.429537
C	-2.735608	-0.410869	-1.213262
C	-3.398413	1.953615	-0.253267
C	-2.198475	2.646428	0.222755
C	-5.223017	-0.557310	-0.334804
C	-4.719390	-0.676742	-2.794041
C	-2.165996	-0.772260	0.093572
C	-2.151900	3.138323	1.645224
C	-0.847182	2.379350	-0.387140
C	-0.384918	-1.903193	1.127223
C	0.538806	-0.784310	1.543872
C	0.363001	-3.125202	0.823606
C	1.631446	-0.471224	0.742473
C	0.269206	-0.053918	2.689446
C	2.474282	0.567111	1.111234
C	1.109628	0.994532	3.038377
C	2.208976	1.306285	2.260942
C	4.107504	0.092060	-0.531138
C	4.566601	-1.166043	-0.163387
C	4.241031	0.543059	-1.834176
C	5.154343	-1.978129	-1.119963
C	4.843727	-0.274661	-2.779325
C	5.295387	-1.537354	-2.428554
H	-3.150908	1.426676	-2.335574
H	-2.174402	-0.788198	-2.059883
H	-4.214675	1.833034	0.457731
H	-4.889927	-0.278203	0.660072
H	-6.160294	-0.034904	-0.534135
H	-5.441564	-1.626218	-0.319388
H	-4.907625	-1.751200	-2.821099
H	-3.999695	-0.445128	-3.579997
H	-5.652213	-0.167469	-3.041957
H	-1.668875	2.395982	2.280799
H	-3.150184	3.326898	2.039094
H	-1.580470	4.065578	1.716968
H	-0.269783	3.304191	-0.441191
H	-0.910880	1.969870	-1.394081
H	-0.280693	1.680828	0.229804
H	-1.079312	-2.130617	1.942009
H	1.824962	-1.043726	-0.156581
H	-0.593024	-0.290879	3.297542
H	0.907177	1.573259	3.929552
H	2.870421	2.117867	2.533886
H	4.463059	-1.510176	0.857856
H	3.881778	1.528753	-2.098926
H	5.505753	-2.961240	-0.837116
H	4.953046	0.077927	-3.796317
H	5.757590	-2.175251	-3.169471

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	1.415549
O1	C10	1.420314
O2	C13	1.347551
O2	C16	1.422654
O3	C13	1.202075
O4	C21	1.356169
O4	C24	1.370375
N5	C18	1.148261
C6	C9	1.497289
C6	H30	1.085480
C6	C8	1.523866
C6	C7	1.488082
C7	C11	1.509267
C7	C12	1.511623
C7	C8	1.520575
C8	H31	1.083557
C8	C13	1.470672
C9	C10	1.465073
C9	H32	1.089193
C10	C14	1.505838
C10	C15	1.506418
C11	H35	1.091130
C11	H33	1.085646
C11	H34	1.091389
C12	H38	1.091320
C12	H37	1.090565
C12	H36	1.091157
C14	H41	1.091550
C14	H39	1.090110
C14	H40	1.089617
C15	H43	1.088881
C15	H44	1.090625
C15	H42	1.091624
C16	C17	1.509557
C16	C18	1.464538
C16	H45	1.094432
C17	C20	1.385098
C17	C19	1.390728
C19	H46	1.083284
C19	C21	1.387262
C20	H47	1.081375
C20	C22	1.388276
C21	C23	1.392334
C22	C23	1.382086
C22	H48	1.081714
C23	H49	1.081977
C24	C26	1.385329
C24	C25	1.388825
C25	C27	1.385627
C25	H50	1.082629
C26	H51	1.082011
C26	C28	1.387521
C27	C29	1.388015
C27	H52	1.081665
C28	C29	1.386157
C28	H53	1.081916
C29	H54	1.081435

Total SCF energy

	Value	Units
Total Energy	-1285.30265370	Eh
Nuclear Repulsion	2768.27770555	Eh
Electronic Energy	-4053.58035926	Eh
One Electron Energy	-7250.29627538	Eh
Two Electron Energy	3196.71591613	Eh
Potential Energy	-2565.05583496	Eh
Kinetic Energy	1279.75318125	Eh
Virial Ratio	2.00433636
Dispersion correction	-0.031174953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.14506	18.97970	-0.16536
y	9.69294	-9.41261	0.28033
z	-6.21088	6.06045	-0.15043
μ [Debye]			0.91136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.3026537	Eh
Final Single Point Energy	-1285.33382866
Nuclear Repulsion	2768.27770555	Eh
Dispersion correction	-0.031174953	Eh

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