Cyphenothrin_RR_CONF83_gas

Title:	Cyphenothrin_RR_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458557
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_CONF83_gas
O	-1.107540	1.303126	0.781661
O	-0.035105	1.702502	-1.149897
O	-1.517511	-3.649652	-0.176993
N	-4.014869	2.877607	1.179551
C	2.381238	0.680770	0.619557
C	2.486537	2.142648	0.342099
C	1.189466	1.586250	0.902086
C	2.348343	-0.276851	-0.546759
C	3.050741	0.094232	1.839660
C	3.315364	3.067349	1.146268
C	-0.003461	1.556264	0.041556
C	3.423158	4.381764	0.941418
C	2.676563	5.127490	-0.122851
C	4.326937	5.225207	1.788773
C	-2.343556	1.181795	0.102614
C	-2.843724	-0.248706	0.139420
C	-3.273979	2.126689	0.725492
C	-1.924334	-1.278457	-0.024123
C	-4.195090	-0.536258	0.262987
C	-2.366007	-2.592652	-0.071477
C	-4.621682	-1.855873	0.220377
C	-3.718307	-2.887695	0.047837
C	-0.341345	-3.546634	-0.862983
C	-0.261648	-2.948071	-2.114653
C	0.777906	-4.133439	-0.290471
C	0.950623	-2.940889	-2.786965
C	1.980836	-4.130412	-0.980307
C	2.074305	-3.531897	-2.227615
H	2.415692	2.389805	-0.712316
H	0.986235	1.766124	1.951322
H	3.364294	-0.595088	-0.786682
H	1.778816	-1.177344	-0.306527
H	1.922692	0.160669	-1.446605
H	4.107165	-0.097516	1.642322
H	2.986585	0.740538	2.714342
H	2.585642	-0.856595	2.103605
H	3.892448	2.632686	1.956235
H	2.116345	5.956495	0.315684
H	3.367099	5.570247	-0.845219
H	1.967702	4.509927	-0.670057
H	4.838590	4.640645	2.552376
H	5.087982	5.718861	1.179165
H	3.767829	6.018828	2.290337
H	-2.223091	1.487360	-0.943047
H	-0.865870	-1.071228	-0.109082
H	-4.919272	0.255494	0.401758
H	-5.674792	-2.080200	0.322404
H	-4.046040	-3.918083	0.013941
H	-1.136148	-2.496669	-2.565271
H	0.696027	-4.599518	0.682617
H	1.011603	-2.473834	-3.760927
H	2.850223	-4.595164	-0.534369
H	3.014937	-3.525729	-2.761254

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	1.415472
O1	C11	1.353080
O2	C11	1.200811
O3	C20	1.359532
O3	C23	1.365489
N4	C17	1.148462
C5	C7	1.523167
C5	C6	1.491696
C5	C9	1.510269
C5	C8	1.509441
C6	C7	1.518406
C6	C10	1.479430
C6	H29	1.085309
C7	H30	1.083768
C7	C11	1.471219
C8	H31	1.091327
C8	H33	1.087348
C8	H32	1.092227
C9	H35	1.089448
C9	H34	1.091669
C9	H36	1.090897
C10	H37	1.085359
C10	C12	1.334642
C12	C13	1.498726
C12	C14	1.498740
C13	H39	1.093018
C13	H40	1.087797
C13	H38	1.092431
C14	H42	1.092934
C14	H41	1.089308
C14	H43	1.092704
C15	H44	1.096033
C15	C16	1.515868
C15	C17	1.465090
C16	C18	1.390112
C16	C19	1.387136
C18	H45	1.081900
C18	C20	1.387237
C19	H46	1.081928
C19	C21	1.387509
C20	C22	1.389245
C21	C22	1.382213
C21	H47	1.081560
C22	H48	1.081784
C23	C25	1.387383
C23	C24	1.389715
C24	H49	1.082391
C24	C26	1.386238
C25	H50	1.082051
C25	C27	1.386695
C26	H51	1.081878
C26	C28	1.387380
C27	H52	1.081984
C27	C28	1.386627
C28	H53	1.081479

Total SCF energy

	Value	Units
Total Energy	-1210.08275447	Eh
Nuclear Repulsion	2530.49653431	Eh
Electronic Energy	-3740.57928878	Eh
One Electron Energy	-6671.68574675	Eh
Two Electron Energy	2931.10645797	Eh
Potential Energy	-2414.83839286	Eh
Kinetic Energy	1204.75563839	Eh
Virial Ratio	2.00442174
Dispersion correction	-0.027949749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.95558	-30.57795	1.37763
y	13.50494	-14.40254	-0.89761
z	2.54235	-2.81699	-0.27465
μ [Debye]			4.23725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08275447	Eh
Final Single Point Energy	-1210.11070422
Nuclear Repulsion	2530.49653431	Eh
Dispersion correction	-0.027949749	Eh

Report data

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