Cypermethrin_beta_CONF100_gas

Title:	Cypermethrin_beta_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457011
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_CONF100_gas
Cl	-3.117642	-3.772708	3.165059
Cl	-5.313976	-2.109028	2.312542
O	0.916471	-0.931962	-1.140354
O	1.155336	-2.442427	0.496523
O	1.654236	4.116689	0.439871
N	3.100254	0.210480	-3.354450
C	-1.487530	-3.535026	-0.869929
C	-1.771590	-2.910056	0.465318
C	-0.971938	-2.141861	-0.561848
C	-0.543295	-4.711245	-0.912696
C	-2.585148	-3.623091	-1.902425
C	-3.109828	-2.427758	0.834838
C	0.461596	-1.886505	-0.309654
C	-3.752831	-2.732772	1.955357
C	2.279962	-0.547772	-0.992105
C	2.435133	0.560489	0.019298
C	2.723440	-0.123365	-2.322074
C	1.957724	1.831232	-0.281006
C	3.025193	0.298274	1.245344
C	2.102481	2.852332	0.646540
C	3.150813	1.324936	2.171010
C	2.701793	2.598650	1.876591
C	1.499535	4.597678	-0.832728
C	0.299343	5.216952	-1.143268
C	2.521766	4.522754	-1.770313
C	0.122593	5.767958	-2.403982
C	2.326248	5.063483	-3.030946
C	1.129375	5.687481	-3.353495
H	-1.181694	-3.310275	1.282250
H	-1.480408	-1.340186	-1.086136
H	0.205755	-4.684965	-0.125108
H	-0.025518	-4.757208	-1.872573
H	-1.109741	-5.636830	-0.799848
H	-2.157131	-3.737978	-2.899209
H	-3.226856	-2.743088	-1.924381
H	-3.220045	-4.488976	-1.708996
H	-3.623858	-1.764164	0.150227
H	2.888977	-1.406299	-0.693740
H	1.489681	2.023047	-1.238990
H	3.375325	-0.697671	1.480636
H	3.611433	1.131623	3.130284
H	2.808708	3.404381	2.590796
H	-0.483615	5.270040	-0.398287
H	3.460894	4.044509	-1.523057
H	-0.813107	6.254798	-2.644833
H	3.118999	4.996601	-3.763904
H	0.984453	6.108814	-4.338859

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	1.717065
Cl2	C14	1.718666
O3	C15	1.424320
O3	C13	1.344666
O4	C13	1.200102
O5	C20	1.357289
O5	C23	1.369230
N6	C17	1.148582
C7	C8	1.501387
C7	C10	1.508940
C7	C11	1.509493
C7	C9	1.517122
C8	H29	1.084219
C8	C12	1.469707
C8	C9	1.511502
C9	H30	1.084483
C9	C13	1.477778
C10	H32	1.091590
C10	H31	1.087226
C10	H33	1.091010
C11	H35	1.089347
C11	H34	1.090860
C11	H36	1.090993
C12	H37	1.083179
C12	C14	1.327422
C15	C16	1.508395
C15	C17	1.464791
C15	H38	1.094070
C16	C19	1.385683
C16	C18	1.390284
C18	H39	1.083324
C18	C20	1.387062
C19	C21	1.388046
C19	H40	1.081601
C20	C22	1.391602
C21	H41	1.081549
C21	C22	1.382262
C22	H42	1.081999
C23	C25	1.389113
C23	C24	1.385784
C24	H43	1.082053
C24	C26	1.387173
C25	H44	1.082504
C25	C27	1.385572
C26	H45	1.081923
C26	C28	1.386240
C27	H46	1.081737
C27	C28	1.387774
C28	H47	1.081419

Total SCF energy

	Value	Units
Total Energy	-2050.66193413	Eh
Nuclear Repulsion	2699.16764599	Eh
Electronic Energy	-4749.82958013	Eh
One Electron Energy	-8173.76358434	Eh
Two Electron Energy	3423.93400421	Eh
Potential Energy	-4095.19409802	Eh
Kinetic Energy	2044.53216388	Eh
Virial Ratio	2.00299813
Dispersion correction	-0.023077026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.34199	-16.74949	-0.40750
y	6.89902	-6.95094	-0.05191
z	-22.36641	22.36942	0.00302
μ [Debye]			1.04418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66193413	Eh
Final Single Point Energy	-2050.68501116
Nuclear Repulsion	2699.16764599	Eh
Dispersion correction	-0.023077026	Eh

Report data

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