Cypermethrin_beta_CONF377_gas

Title:	Cypermethrin_beta_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457113
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_CONF377_gas
Cl	-2.117828	-0.846032	1.046014
Cl	-4.886921	-1.514806	0.555734
O	1.317274	-1.950985	-0.758583
O	1.294869	-3.119341	1.156363
O	0.928227	3.386883	-1.030395
N	4.034696	-0.906065	-2.343398
C	-0.917102	-4.808684	-0.333390
C	-1.524801	-3.806902	0.585939
C	-0.488913	-3.353825	-0.421024
C	0.008009	-5.853330	0.240654
C	-1.727425	-5.301721	-1.508814
C	-2.918441	-3.328892	0.457717
C	0.788095	-2.836838	0.103904
C	-3.263722	-2.063116	0.656873
C	2.422910	-1.173582	-0.305938
C	1.915678	0.145139	0.224461
C	3.317597	-1.022825	-1.453948
C	1.705448	1.221534	-0.624694
C	1.580627	0.241070	1.570055
C	1.149409	2.393006	-0.131228
C	1.017727	1.413192	2.049464
C	0.792819	2.491480	1.208828
C	1.055175	4.697736	-0.668280
C	2.092207	5.148939	0.139087
C	0.132369	5.589707	-1.194655
C	2.189275	6.502152	0.423969
C	0.249419	6.941506	-0.911002
C	1.271481	7.403694	-0.095304
H	-1.151529	-3.837340	1.606775
H	-0.862022	-2.818145	-1.285942
H	0.731405	-6.181874	-0.507190
H	-0.570458	-6.727057	0.545354
H	0.558806	-5.499700	1.108460
H	-2.362764	-6.139235	-1.214010
H	-1.069580	-5.651448	-2.305570
H	-2.370135	-4.527841	-1.929705
H	-3.703408	-4.038284	0.223889
H	2.970842	-1.706270	0.476858
H	1.970515	1.168412	-1.673815
H	1.745003	-0.596120	2.235060
H	0.744598	1.489365	3.093335
H	0.345175	3.397960	1.594634
H	2.823156	4.456253	0.536462
H	-0.663922	5.221202	-1.828044
H	2.997689	6.852661	1.052136
H	-0.469404	7.635219	-1.326865
H	1.356473	8.458127	0.129370

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	1.716332
Cl2	C14	1.716289
O3	C13	1.344861
O3	C15	1.425368
O4	C13	1.201789
O5	C20	1.358387
O5	C23	1.365862
N6	C17	1.148471
C7	C8	1.489306
C7	C10	1.508855
C7	C11	1.510407
C7	C9	1.519092
C8	C9	1.514040
C8	C12	1.478907
C8	H29	1.087366
C9	H30	1.083627
C9	C13	1.474305
C10	H32	1.091268
C10	H33	1.086977
C10	H31	1.091107
C11	H35	1.090820
C11	H36	1.090466
C11	H34	1.091785
C12	C14	1.327053
C12	H37	1.083552
C15	C17	1.463256
C15	C16	1.509183
C15	H38	1.093963
C16	C18	1.387043
C16	C19	1.389995
C18	C20	1.387456
C18	H39	1.083392
C19	H40	1.081729
C19	C21	1.385842
C20	C22	1.390181
C21	H41	1.081697
C21	C22	1.385625
C22	H42	1.082099
C23	C24	1.389554
C23	C25	1.387175
C24	C26	1.386278
C24	H43	1.082593
C25	C27	1.386189
C25	H44	1.082154
C26	H45	1.082120
C26	C28	1.387360
C27	H46	1.082075
C27	C28	1.386936
C28	H47	1.081449

Total SCF energy

	Value	Units
Total Energy	-2050.65984212	Eh
Nuclear Repulsion	2776.00412907	Eh
Electronic Energy	-4826.66397119	Eh
One Electron Energy	-8327.51636047	Eh
Two Electron Energy	3500.85238928	Eh
Potential Energy	-4095.19010177	Eh
Kinetic Energy	2044.53025965	Eh
Virial Ratio	2.00299804
Dispersion correction	-0.024990423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.37743	-13.48682	-1.10939
y	-5.17646	5.02029	-0.15617
z	-2.20395	3.06916	0.86520
μ [Debye]			3.59797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65984212	Eh
Final Single Point Energy	-2050.68483254
Nuclear Repulsion	2776.00412907	Eh
Dispersion correction	-0.024990423	Eh

Report data

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