Cyphenothrin_RR_CONF510_gas

Title:	Cyphenothrin_RR_CONF510_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458495
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_CONF510_gas
O	-0.989410	1.765643	0.973500
O	0.282714	1.777521	-0.869408
O	-1.293060	-3.241257	-1.792718
N	-4.288107	1.846726	1.274319
C	2.589925	2.447365	1.140362
C	2.082966	3.729440	0.558822
C	1.100504	2.741162	1.167629
C	3.154663	1.410440	0.199697
C	3.284760	2.457647	2.481605
C	2.274606	5.039080	1.208194
C	0.138203	2.051671	0.290972
C	2.588991	6.192764	0.614313
C	2.814249	6.366963	-0.856732
C	2.740060	7.449692	1.418565
C	-2.005548	1.066237	0.268679
C	-1.835419	-0.427395	0.397858
C	-3.277249	1.506597	0.848249
C	-1.608632	-1.187804	-0.735202
C	-1.888099	-1.028971	1.651463
C	-1.460574	-2.567344	-0.626713
C	-1.726915	-2.398218	1.748458
C	-1.518091	-3.178231	0.618445
C	-0.850050	-4.536145	-1.775952
C	-1.703529	-5.531656	-2.222638
C	0.443040	-4.836864	-1.370449
C	-1.252761	-6.842947	-2.270997
C	0.879163	-6.151367	-1.415537
C	0.034725	-7.157499	-1.864715
H	2.063607	3.737536	-0.525204
H	0.701762	3.005172	2.140548
H	3.013983	0.404237	0.598952
H	2.706940	1.442209	-0.789823
H	4.227993	1.573292	0.086687
H	3.262498	1.462049	2.927337
H	4.330117	2.748640	2.365824
H	2.831022	3.143667	3.195184
H	2.133892	5.059383	2.284662
H	3.812376	6.768882	-1.046874
H	2.718369	5.446808	-1.428114
H	2.105479	7.088517	-1.270315
H	3.741568	7.872214	1.305343
H	2.038887	8.217197	1.081146
H	2.565737	7.282718	2.480792
H	-2.005594	1.349103	-0.788400
H	-1.545800	-0.722481	-1.710893
H	-2.065183	-0.436297	2.539608
H	-1.774643	-2.878142	2.716706
H	-1.411819	-4.250181	0.716866
H	-2.706849	-5.275993	-2.537087
H	1.102307	-4.047877	-1.031478
H	-1.915749	-7.621363	-2.624417
H	1.887717	-6.388537	-1.103977
H	0.381646	-8.181199	-1.902162

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	1.348765
O1	C15	1.420731
O2	C11	1.201051
O3	C23	1.368676
O3	C20	1.357125
N4	C17	1.148502
C5	C6	1.496300
C5	C7	1.518366
C5	C9	1.510574
C5	C8	1.509633
C6	H29	1.084229
C6	C10	1.474302
C6	C7	1.520714
C7	H30	1.084098
C7	C11	1.473075
C8	H31	1.091623
C8	H32	1.086561
C8	H33	1.091480
C9	H34	1.091049
C9	H35	1.091262
C9	H36	1.088897
C10	H37	1.085816
C10	C12	1.335110
C12	C13	1.498352
C12	C14	1.499837
C13	H39	1.087362
C13	H38	1.092680
C13	H40	1.092724
C14	H42	1.092959
C14	H43	1.089309
C14	H41	1.092869
C15	C16	1.508830
C15	H44	1.094271
C15	C17	1.465279
C16	C19	1.391472
C16	C18	1.383286
C18	H45	1.082796
C18	C20	1.391697
C19	C21	1.382109
C19	H46	1.082323
C20	C22	1.388132
C21	H47	1.081716
C21	C22	1.388869
C22	H48	1.081692
C23	C25	1.388145
C23	C24	1.385279
C24	C26	1.387449
C24	H49	1.082078
C25	C27	1.385696
C25	H50	1.082606
C26	C28	1.386228
C26	H51	1.081846
C27	H52	1.081897
C27	C28	1.388214
C28	H53	1.081535

Total SCF energy

	Value	Units
Total Energy	-1210.08398920	Eh
Nuclear Repulsion	2391.90257005	Eh
Electronic Energy	-3601.98655925	Eh
One Electron Energy	-6394.76447882	Eh
Two Electron Energy	2792.77791956	Eh
Potential Energy	-2414.85239529	Eh
Kinetic Energy	1204.76840609	Eh
Virial Ratio	2.00441212
Dispersion correction	-0.023812306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.12860	-28.40603	1.72257
y	24.09005	-24.88222	-0.79217
z	6.16871	-5.99188	0.17683
μ [Debye]			4.84014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0839892	Eh
Final Single Point Energy	-1210.10780151
Nuclear Repulsion	2391.90257005	Eh
Dispersion correction	-0.023812306	Eh

Report data

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