Cypermethrin_beta_CONF15_gas

Title:	Cypermethrin_beta_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457027
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_CONF15_gas
Cl	-1.705695	0.397399	1.529827
Cl	-4.477217	0.596431	0.741382
O	1.475719	-1.577196	-0.167774
O	0.937435	-2.892235	1.566035
O	1.587694	3.410244	-0.054720
N	4.448694	-3.103498	-0.500809
C	-1.547056	-3.613719	-0.224572
C	-1.917217	-2.570248	0.772013
C	-0.698805	-2.358970	-0.101373
C	-1.037978	-4.944771	0.271282
C	-2.350367	-3.716527	-1.499235
C	-3.094110	-1.690807	0.599755
C	0.626039	-2.344117	0.545889
C	-3.089851	-0.401389	0.910844
C	2.755650	-1.317531	0.382009
C	3.147638	0.100101	0.024073
C	3.704264	-2.316304	-0.120090
C	2.173437	1.085543	0.125766
C	4.444082	0.436009	-0.335270
C	2.496786	2.404361	-0.155192
C	4.759130	1.763460	-0.590484
C	3.793799	2.750699	-0.511435
C	0.282738	3.194003	-0.402279
C	-0.692863	3.768678	0.398243
C	-0.069018	2.478669	-1.540700
C	-2.028699	3.628202	0.055382
C	-1.409065	2.337793	-1.864539
C	-2.393655	2.910302	-1.072914
H	-1.679920	-2.812906	1.805026
H	-0.807328	-1.647583	-0.911994
H	-0.368967	-5.400668	-0.459975
H	-1.879069	-5.624468	0.417077
H	-0.502756	-4.872092	1.214226
H	-1.757927	-4.184016	-2.286475
H	-2.680739	-2.745005	-1.867813
H	-3.237480	-4.333924	-1.344503
H	-4.018875	-2.116952	0.229165
H	2.724854	-1.424817	1.472029
H	1.160126	0.830977	0.407860
H	5.209071	-0.323604	-0.426775
H	5.769376	2.027030	-0.872831
H	4.032864	3.783944	-0.724840
H	-0.400624	4.323127	1.280309
H	0.692232	2.038200	-2.171596
H	-2.788267	4.074292	0.683217
H	-1.682206	1.782150	-2.752028
H	-3.436600	2.794626	-1.331959

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	1.713794
Cl2	C14	1.717308
O3	C13	1.348866
O3	C15	1.417008
O4	C13	1.199208
O5	C20	1.359538
O5	C23	1.367650
N6	C17	1.148389
C7	C9	1.519573
C7	C11	1.510180
C7	C10	1.508884
C7	C8	1.489642
C8	C12	1.479245
C8	C9	1.513925
C8	H29	1.087340
C9	H30	1.083953
C9	C13	1.474578
C10	H33	1.086687
C10	H32	1.091182
C10	H31	1.090942
C11	H34	1.090540
C11	H35	1.090344
C11	H36	1.091829
C12	C14	1.326421
C12	H37	1.083571
C15	C17	1.466124
C15	H38	1.095720
C15	C16	1.513755
C16	C19	1.386625
C16	C18	1.389426
C18	H39	1.082211
C18	C20	1.386641
C19	H40	1.081940
C19	C21	1.387990
C20	C22	1.388921
C21	C22	1.383023
C21	H41	1.081566
C22	H42	1.081799
C23	C25	1.389762
C23	C24	1.386681
C24	C26	1.386270
C24	H43	1.082062
C25	H44	1.082379
C25	C27	1.385801
C26	H45	1.081719
C26	C28	1.386227
C27	H46	1.082119
C27	C28	1.387031
C28	H47	1.080842

Total SCF energy

	Value	Units
Total Energy	-2050.65911176	Eh
Nuclear Repulsion	2936.21384359	Eh
Electronic Energy	-4986.87295535	Eh
One Electron Energy	-8647.72735177	Eh
Two Electron Energy	3660.85439642	Eh
Potential Energy	-4095.20398984	Eh
Kinetic Energy	2044.54487808	Eh
Virial Ratio	2.00299051
Dispersion correction	-0.028766973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23408	-4.63080	-1.39672
y	-13.60958	14.08024	0.47066
z	-11.48727	11.11121	-0.37606
μ [Debye]			3.86635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65911176	Eh
Final Single Point Energy	-2050.68787873
Nuclear Repulsion	2936.21384359	Eh
Dispersion correction	-0.028766973	Eh

Report data

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