Cypermethrin_beta_CONF228_gas

Title:	Cypermethrin_beta_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457058
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_beta_CONF228_gas
Cl	-4.919860	-1.256205	-0.931440
Cl	-4.657476	-2.177851	-3.653137
O	1.600385	-1.774803	0.059087
O	-0.125241	-0.844022	1.143708
O	1.941249	3.885479	0.111693
N	4.664685	-2.389258	1.142443
C	-1.438174	-3.559153	0.133899
C	-2.010395	-2.355112	-0.560028
C	-0.513546	-2.538185	-0.502668
C	-1.571873	-3.640375	1.634370
C	-1.503374	-4.908242	-0.540806
C	-2.698791	-2.459017	-1.855275
C	0.292901	-1.616831	0.326375
C	-3.926419	-2.020480	-2.105524
C	2.513986	-0.950819	0.779767
C	2.808287	0.323012	0.027763
C	3.717184	-1.763114	0.971423
C	2.228210	1.507832	0.465134
C	3.610171	0.301287	-1.104438
C	2.468434	2.684250	-0.234628
C	3.833200	1.480246	-1.798128
C	3.272069	2.669841	-1.369511
C	1.308694	4.020303	1.320982
C	-0.074757	4.083040	1.352055
C	2.054129	4.131941	2.485774
C	-0.719193	4.267563	2.566760
C	1.399310	4.311913	3.694107
C	0.013574	4.379175	3.738660
H	-2.394499	-1.592474	0.108304
H	-0.017862	-2.872908	-1.407436
H	-1.579620	-2.665234	2.115014
H	-0.755439	-4.223147	2.064306
H	-2.505349	-4.142350	1.891677
H	-2.479136	-5.368660	-0.379078
H	-0.746430	-5.575622	-0.126947
H	-1.338493	-4.857492	-1.616281
H	-2.176199	-2.927541	-2.680138
H	2.112311	-0.712911	1.769125
H	1.585517	1.501683	1.336188
H	4.068554	-0.620840	-1.438405
H	4.460794	1.475737	-2.679164
H	3.450907	3.592863	-1.905042
H	-0.637596	3.993766	0.432113
H	3.134923	4.085417	2.442819
H	-1.799482	4.319979	2.594823
H	1.976437	4.403295	4.604697
H	-0.492568	4.522204	4.683807

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.717415
Cl2	C14	1.718812
O3	C15	1.425832
O3	C13	1.343842
O4	C13	1.200046
O5	C23	1.371380
O5	C20	1.356766
N6	C17	1.148504
C7	C10	1.508604
C7	C11	1.509808
C7	C9	1.517409
C7	C8	1.502893
C8	C12	1.470493
C8	H29	1.084352
C8	C9	1.509093
C9	H30	1.084595
C9	C13	1.478703
C10	H32	1.091344
C10	H31	1.087188
C10	H33	1.090671
C11	H35	1.090706
C11	H36	1.089223
C11	H34	1.090987
C12	C14	1.327407
C12	H37	1.083059
C15	C17	1.464323
C15	H38	1.093971
C15	C16	1.508234
C16	C19	1.387577
C16	C18	1.389813
C18	H39	1.082510
C18	C20	1.389724
C19	C21	1.385963
C19	H40	1.082574
C20	C22	1.390682
C21	H41	1.081720
C21	C22	1.383372
C22	H42	1.082010
C23	C25	1.387399
C23	C24	1.385221
C24	H43	1.082151
C24	C26	1.387391
C25	H44	1.082647
C25	C27	1.386090
C26	H45	1.081924
C26	C28	1.386634
C27	H46	1.081943
C27	C28	1.388083
C28	H47	1.081638

Total SCF energy

	Value	Units
Total Energy	-2050.66170438	Eh
Nuclear Repulsion	2719.59658893	Eh
Electronic Energy	-4770.25829331	Eh
One Electron Energy	-8214.56494826	Eh
Two Electron Energy	3444.30665495	Eh
Potential Energy	-4095.18830003	Eh
Kinetic Energy	2044.52659565	Eh
Virial Ratio	2.00300075
Dispersion correction	-0.023098031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.82566	-18.45065	-0.62499
y	-1.02869	1.19860	0.16991
z	17.27338	-17.26339	0.00999
μ [Debye]			1.64645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66170438	Eh
Final Single Point Energy	-2050.68480241
Nuclear Repulsion	2719.59658893	Eh
Dispersion correction	-0.023098031	Eh

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