Cypermethrin_CONF47_gas

Title:	Cypermethrin_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456714
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_CONF47_gas
Cl	-4.178468	-3.175759	-0.913440
Cl	-3.555229	-5.793855	0.123341
O	1.905884	-1.217043	0.031676
O	0.074776	-0.161455	-0.706396
O	2.003858	4.455131	-0.123698
N	4.902269	-1.716025	-1.243652
C	-1.198512	-1.501781	1.833349
C	-1.582938	-2.259356	0.596368
C	-0.123650	-1.956443	0.865499
C	-1.591095	-0.046758	1.920338
C	-1.221908	-2.199738	3.172761
C	-2.035555	-3.656937	0.639888
C	0.580360	-1.008067	-0.021491
C	-3.112285	-4.136305	0.029209
C	2.725061	-0.356770	-0.757698
C	3.015186	0.937883	-0.039159
C	3.944877	-1.121887	-1.023025
C	2.361692	2.092552	-0.444594
C	3.891951	0.963947	1.038348
C	2.582173	3.281202	0.240937
C	4.112807	2.157339	1.704889
C	3.458378	3.315339	1.316998
C	0.748041	4.463055	-0.666710
C	-0.296655	3.733845	-0.112461
C	0.534712	5.276176	-1.769190
C	-1.558708	3.822219	-0.677708
C	-0.735952	5.363366	-2.317616
C	-1.785838	4.635318	-1.778706
H	-2.028862	-1.650398	-0.182027
H	0.490349	-2.779750	1.213304
H	-0.882565	0.507912	2.538879
H	-2.572861	0.035832	2.389508
H	-1.644511	0.439395	0.949180
H	-0.589277	-1.670018	3.886292
H	-0.866340	-3.228378	3.126943
H	-2.235899	-2.219038	3.574991
H	-1.447917	-4.368274	1.207115
H	2.244261	-0.148989	-1.718609
H	1.676321	2.060341	-1.281749
H	4.409299	0.065213	1.348958
H	4.798656	2.188239	2.540646
H	3.625525	4.248846	1.837896
H	-0.129993	3.099517	0.748790
H	1.360257	5.838118	-2.185798
H	-2.371256	3.251108	-0.248409
H	-0.901255	5.999836	-3.176750
H	-2.774055	4.700413	-2.213032

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	1.716969
Cl2	C14	1.718293
O3	C13	1.342949
O3	C15	1.426265
O4	C13	1.200609
O5	C20	1.358498
O5	C23	1.368211
N6	C17	1.148162
C7	C10	1.509563
C7	C11	1.510535
C7	C8	1.500608
C7	C9	1.516173
C8	C12	1.469690
C8	H29	1.084240
C8	C9	1.514500
C9	C13	1.477091
C9	H30	1.084342
C10	H31	1.091910
C10	H33	1.087357
C10	H32	1.091241
C11	H34	1.090849
C11	H35	1.089325
C11	H36	1.091027
C12	H37	1.083081
C12	C14	1.327430
C15	C16	1.508840
C15	C17	1.464156
C15	H38	1.094391
C16	C19	1.389395
C16	C18	1.387333
C18	H39	1.082404
C18	C20	1.389767
C19	C21	1.384644
C19	H40	1.082520
C20	C22	1.388095
C21	H41	1.081588
C21	C22	1.385533
C22	H42	1.081993
C23	C25	1.386412
C23	C24	1.389363
C24	H43	1.082544
C24	C26	1.385674
C25	H44	1.082065
C25	C27	1.386708
C26	H45	1.081989
C26	C28	1.387413
C27	H46	1.081911
C27	C28	1.386628
C28	H47	1.081411

Total SCF energy

	Value	Units
Total Energy	-2050.66146892	Eh
Nuclear Repulsion	2751.35908565	Eh
Electronic Energy	-4802.02055457	Eh
One Electron Energy	-8277.81646522	Eh
Two Electron Energy	3475.79591065	Eh
Potential Energy	-4095.19231009	Eh
Kinetic Energy	2044.53084117	Eh
Virial Ratio	2.00299855
Dispersion correction	-0.024574393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.21190	-11.05270	-0.84080
y	27.96189	-27.22915	0.73274
z	14.46260	-13.33064	1.13196
μ [Debye]			4.03914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66146892	Eh
Final Single Point Energy	-2050.68604331
Nuclear Repulsion	2751.35908565	Eh
Dispersion correction	-0.024574393	Eh

Report data

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