Cypermethrin_beta_CONF227_gas

Title:	Cypermethrin_beta_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457057
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_CONF227_gas
Cl	-1.173374	-0.318242	-1.996004
Cl	-3.226768	-1.322842	-3.763413
O	1.472698	-2.031682	0.320453
O	-0.053660	-1.357862	1.815072
O	0.265285	3.411203	0.148512
N	4.782055	-1.894391	0.388938
C	-1.768070	-3.734497	0.648652
C	-2.119429	-2.446076	-0.012354
C	-0.666454	-2.871621	0.063616
C	-1.940841	-3.855119	2.142558
C	-2.021873	-5.025157	-0.093839
C	-2.777886	-2.356896	-1.333503
C	0.237614	-2.018424	0.855291
C	-2.438195	-1.451667	-2.242882
C	2.354981	-0.992542	0.732263
C	2.081429	0.241615	-0.093463
C	3.710211	-1.507718	0.532308
C	1.357378	1.283599	0.467997
C	2.449663	0.277958	-1.432921
C	1.010692	2.376484	-0.319161
C	2.087953	1.366343	-2.208094
C	1.372280	2.417955	-1.658399
C	0.381576	3.814159	1.449803
C	1.619541	4.013692	2.048373
C	-0.788980	4.080930	2.143160
C	1.674417	4.478973	3.352870
C	-0.718749	4.555887	3.443931
C	0.509824	4.751356	4.056446
H	-2.368015	-1.636511	0.669664
H	-0.229959	-3.244197	-0.855511
H	-1.229908	-4.571454	2.557311
H	-2.944488	-4.219766	2.367415
H	-1.805118	-2.909876	2.661666
H	-3.046975	-5.365228	0.065431
H	-1.355063	-5.809644	0.266295
H	-1.865504	-4.928399	-1.168600
H	-3.593011	-3.031487	-1.567202
H	2.233046	-0.775224	1.797545
H	1.046359	1.232635	1.503726
H	3.013892	-0.535673	-1.870373
H	2.370378	1.402274	-3.251488
H	1.088540	3.271487	-2.259720
H	2.532362	3.815526	1.500787
H	-1.743809	3.922125	1.659327
H	2.638457	4.635277	3.818856
H	-1.633511	4.765880	3.982319
H	0.560718	5.116024	5.073289

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	1.716209
Cl2	C14	1.717690
O3	C13	1.345979
O3	C15	1.424016
O4	C13	1.200984
O5	C20	1.358305
O5	C23	1.367207
N6	C17	1.148443
C7	C9	1.516700
C7	C10	1.508693
C7	C11	1.510468
C7	C8	1.490104
C8	C9	1.515914
C8	H29	1.087354
C8	C12	1.478835
C9	C13	1.473782
C9	H30	1.083575
C10	H33	1.086912
C10	H32	1.091254
C10	H31	1.091138
C11	H35	1.090758
C11	H36	1.090378
C11	H34	1.091719
C12	C14	1.327328
C12	H37	1.083567
C15	H38	1.094039
C15	C17	1.463570
C15	C16	1.509900
C16	C19	1.389628
C16	C18	1.387522
C18	H39	1.082619
C18	C20	1.390758
C19	C21	1.384308
C19	H40	1.082457
C20	C22	1.387813
C21	H41	1.081539
C21	C22	1.385727
C22	H42	1.081948
C23	C24	1.389481
C23	C25	1.386403
C24	H43	1.082757
C24	C26	1.386077
C25	C27	1.386550
C25	H44	1.082133
C26	H45	1.082103
C26	C28	1.387620
C27	H46	1.082011
C27	C28	1.386641
C28	H47	1.081454

Total SCF energy

	Value	Units
Total Energy	-2050.65883622	Eh
Nuclear Repulsion	2871.34121854	Eh
Electronic Energy	-4922.00005476	Eh
One Electron Energy	-8518.26542962	Eh
Two Electron Energy	3596.26537486	Eh
Potential Energy	-4095.19688235	Eh
Kinetic Energy	2044.53804612	Eh
Virial Ratio	2.00299373
Dispersion correction	-0.026523070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05727	-1.42954	-1.37227
y	-5.96371	5.89738	-0.06633
z	23.46697	-23.21998	0.24699
μ [Debye]			3.54809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65883622	Eh
Final Single Point Energy	-2050.68535929
Nuclear Repulsion	2871.34121854	Eh
Dispersion correction	-0.026523070	Eh

Report data

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