Cypermethrin_CONF251_gas

Title:	Cypermethrin_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456671
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_CONF251_gas
Cl	-0.368027	-6.601784	0.511924
Cl	-2.583377	-6.543317	2.357123
O	0.600525	-0.389319	1.102023
O	1.425763	-1.873932	-0.359937
O	0.768217	4.857786	-0.077571
N	2.155083	1.106346	3.607144
C	-1.604116	-2.531715	-0.816635
C	-0.992456	-3.545415	0.103968
C	-0.834504	-2.066100	0.403148
C	-1.020255	-2.392390	-2.201876
C	-3.095252	-2.293572	-0.783510
C	-1.792704	-4.372722	1.015612
C	0.513557	-1.470360	0.309241
C	-1.600817	-5.664613	1.254288
C	1.852900	0.293804	1.142455
C	1.882271	1.430468	0.150764
C	2.010734	0.749343	2.525133
C	1.300672	2.651124	0.459996
C	2.454454	1.224187	-1.099028
C	1.303485	3.675600	-0.476877
C	2.446007	2.252155	-2.027443
C	1.878199	3.480293	-1.727771
C	0.297045	5.744846	-1.006486
C	0.805691	7.033516	-0.994072
C	-0.702635	5.384748	-1.900799
C	0.303888	7.972795	-1.883294
C	-1.188827	6.329583	-2.790216
C	-0.688700	7.624272	-2.786278
H	-0.095716	-4.016708	-0.281791
H	-1.442973	-1.664198	1.205416
H	-1.150308	-1.374823	-2.574515
H	-1.544043	-3.063614	-2.884090
H	0.038266	-2.633505	-2.246721
H	-3.512342	-2.303200	0.222815
H	-3.616033	-3.055709	-1.365149
H	-3.330398	-1.322029	-1.220151
H	-2.605383	-3.901718	1.554673
H	2.669675	-0.400976	0.926149
H	0.858338	2.830798	1.432558
H	2.896811	0.268620	-1.345507
H	2.896815	2.102063	-2.999175
H	1.894790	4.277678	-2.458915
H	1.581098	7.295356	-0.286379
H	-1.101758	4.378390	-1.896151
H	0.697625	8.980424	-1.870899
H	-1.969980	6.052561	-3.485645
H	-1.075548	8.358317	-3.480019

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	1.717313
Cl2	C14	1.718659
O3	C13	1.343397
O3	C15	1.427142
O4	C13	1.201162
O5	C20	1.357763
O5	C23	1.368123
N6	C17	1.148493
C7	C8	1.499742
C7	C10	1.509701
C7	C11	1.510396
C7	C9	1.515576
C8	C12	1.468308
C8	H29	1.084006
C8	C9	1.517508
C9	H30	1.084156
C9	C13	1.476819
C10	H33	1.086561
C10	H32	1.091014
C10	H31	1.091429
C11	H34	1.089379
C11	H36	1.090800
C11	H35	1.091041
C12	C14	1.327693
C12	H37	1.082995
C15	C17	1.464318
C15	H38	1.093905
C15	C16	1.508747
C16	C19	1.389937
C16	C18	1.387041
C18	C20	1.388269
C18	H39	1.083429
C19	C21	1.385187
C19	H40	1.081453
C20	C22	1.390387
C21	C22	1.385833
C21	H41	1.081674
C22	H42	1.081975
C23	C24	1.385477
C23	C25	1.388822
C24	H43	1.081964
C24	C26	1.387360
C25	H44	1.082625
C25	C27	1.385698
C26	H45	1.081896
C26	C28	1.386391
C27	H46	1.081925
C27	C28	1.387934
C28	H47	1.081550

Total SCF energy

	Value	Units
Total Energy	-2050.66187217	Eh
Nuclear Repulsion	2641.46122187	Eh
Electronic Energy	-4692.12309404	Eh
One Electron Energy	-8058.10960504	Eh
Two Electron Energy	3365.98651100	Eh
Potential Energy	-4095.18770854	Eh
Kinetic Energy	2044.52583637	Eh
Virial Ratio	2.00300120
Dispersion correction	-0.022568351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.57770	2.69299	-0.88471
y	37.55909	-36.76626	0.79283
z	-24.79021	22.78319	-2.00702
μ [Debye]			5.92813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66187217	Eh
Final Single Point Energy	-2050.68444052
Nuclear Repulsion	2641.46122187	Eh
Dispersion correction	-0.022568351	Eh

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