Cypermethrin_theta_CONF12_gas

Title:	Cypermethrin_theta_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421669
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF12_gas
Cl	3.223047	-1.116573	-1.735267
Cl	4.796397	-0.446808	0.589472
O	-1.737065	-1.477518	-0.126335
O	-2.256913	-1.874575	2.010198
O	-1.211019	3.598166	0.173086
N	-3.475054	-1.054219	-2.904259
C	0.611723	-3.424567	0.500548
C	1.043953	-2.000421	0.289656
C	-0.042042	-2.308846	1.291690
C	-0.124280	-4.120306	-0.617983
C	1.503888	-4.353679	1.287568
C	2.341388	-1.495292	0.770172
C	-1.448199	-1.876973	1.126858
C	3.321441	-1.084480	-0.024009
C	-3.034799	-0.940032	-0.330899
C	-3.140336	0.484847	0.160983
C	-3.264884	-1.009101	-1.776000
C	-2.090048	1.362997	-0.079408
C	-4.280986	0.904775	0.821975
C	-2.188428	2.675203	0.359712
C	-4.375737	2.226699	1.236309
C	-3.338199	3.111431	1.013146
C	0.040435	3.165617	-0.188827
C	0.892088	2.643051	0.773427
C	0.442743	3.281293	-1.509046
C	2.164138	2.235285	0.404025
C	1.718829	2.869480	-1.867320
C	2.580276	2.344430	-0.915651
H	0.708315	-1.562068	-0.643145
H	0.241720	-2.282145	2.338542
H	0.590681	-4.640558	-1.256619
H	-0.689051	-3.440571	-1.250708
H	-0.814841	-4.867180	-0.222050
H	2.283326	-4.766947	0.645747
H	0.924943	-5.186196	1.689803
H	1.996872	-3.862119	2.125698
H	2.516124	-1.437798	1.837797
H	-3.793277	-1.556727	0.162721
H	-1.205251	1.023940	-0.603005
H	-5.086440	0.210173	1.022166
H	-5.262646	2.566043	1.754349
H	-3.403080	4.139240	1.344867
H	0.561239	2.564545	1.801266
H	-0.237782	3.690272	-2.244564
H	2.836332	1.833190	1.150135
H	2.037320	2.957136	-2.897571
H	3.573299	2.022166	-1.197536

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	1.714385
Cl2	C14	1.720023
O3	C13	1.346663
O3	C15	1.419455
O4	C13	1.197628
O5	C23	1.372668
O5	C20	1.357210
N6	C17	1.148554
C7	C8	1.503160
C7	C11	1.509506
C7	C9	1.515964
C7	C10	1.508928
C8	C12	1.472884
C8	H29	1.083939
C8	C9	1.509498
C9	C13	1.480190
C9	H30	1.084958
C10	H33	1.091539
C10	H32	1.086898
C10	H31	1.090728
C11	H36	1.089553
C11	H35	1.090896
C11	H34	1.090985
C12	H37	1.083357
C12	C14	1.326648
C15	C17	1.464932
C15	H38	1.095108
C15	C16	1.511081
C16	C18	1.389978
C16	C19	1.383594
C18	C20	1.387224
C18	H39	1.082580
C19	H40	1.082268
C19	C21	1.388572
C20	C22	1.392567
C21	H41	1.081724
C21	C22	1.381679
C22	H42	1.081961
C23	C25	1.384995
C23	C24	1.387199
C24	C26	1.385944
C24	H43	1.082625
C25	C27	1.387929
C25	H44	1.082296
C26	H45	1.081760
C26	C28	1.388030
C27	H46	1.081914
C27	C28	1.386882
C28	H47	1.081392

Total SCF energy

	Value	Units
Total Energy	-2050.65804117	Eh
Nuclear Repulsion	2926.17419175	Eh
Electronic Energy	-4976.83223292	Eh
One Electron Energy	-8627.47218674	Eh
Two Electron Energy	3650.63995383	Eh
Potential Energy	-4095.19666849	Eh
Kinetic Energy	2044.53862732	Eh
Virial Ratio	2.00299305
Dispersion correction	-0.028996611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.74752	14.39787	0.65035
y	-8.89587	8.50400	-0.39188
z	7.13286	-6.15418	0.97868
μ [Debye]			3.14848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65804117	Eh
Final Single Point Energy	-2050.68703778
Nuclear Repulsion	2926.17419175	Eh
Dispersion correction	-0.028996611	Eh

Report data

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