Cyfluthrin_CONF208_gas

Title:	Cyfluthrin_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454926
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF208_gas
Cl	-1.538278	0.110829	-2.255049
Cl	-3.943655	0.761328	-3.721787
F	2.306015	-3.456107	-1.667555
O	0.600330	2.138168	0.385042
O	-0.448468	0.775761	1.812984
O	2.213019	-3.338193	0.981994
N	3.654629	3.284161	-0.013877
C	-2.137396	3.611380	0.286861
C	-1.815061	2.841072	-0.949638
C	-1.755408	2.144299	0.390694
C	-3.582394	3.914627	0.603751
C	-1.189180	4.696026	0.737850
C	-2.839260	2.421320	-1.931236
C	-0.499135	1.611725	0.953874
C	-2.786851	1.251080	-2.553812
C	1.848073	1.560554	0.755200
C	2.039106	0.217677	0.097312
C	2.857129	2.529465	0.322315
C	2.068840	-0.926369	0.880017
C	2.109207	0.120565	-1.286199
C	2.153684	-2.178755	0.289287
C	2.210357	-1.123647	-1.884133
C	2.223138	-2.257686	-1.097138
C	1.467345	-3.513573	2.116134
C	2.019413	-4.324578	3.097016
C	0.203109	-2.962989	2.281037
C	1.297990	-4.588088	4.250172
C	-0.500290	-3.225903	3.446696
C	0.038404	-4.036871	4.433818
H	-0.846497	3.063125	-1.388414
H	-2.585869	1.487030	0.621962
H	-3.715731	4.058909	1.676637
H	-3.900761	4.832036	0.104857
H	-4.256614	3.115623	0.294148
H	-1.215062	4.806256	1.823132
H	-0.158477	4.516580	0.442010
H	-1.490604	5.650837	0.304064
H	-3.649111	3.096091	-2.180907
H	1.920638	1.458915	1.842778
H	1.997553	-0.847145	1.957208
H	2.088699	1.008805	-1.904110
H	2.269370	-1.222753	-2.959460
H	3.003926	-4.747809	2.947533
H	-0.235734	-2.329136	1.521868
H	1.729357	-5.223762	5.011973
H	-1.481454	-2.789333	3.576344
H	-0.519164	-4.238425	5.338188

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	C15	1.717081
Cl2	C15	1.715290
F3	C23	1.329833
O4	C16	1.423909
O4	C14	1.345190
O5	C14	1.199780
O6	C21	1.351910
O6	C24	1.368598
N7	C18	1.148302
C8	C9	1.492047
C8	C11	1.510098
C8	C12	1.509623
C8	C10	1.519547
C9	C13	1.479429
C9	H30	1.086254
C9	C10	1.511801
C10	C14	1.476153
C10	H31	1.084045
C11	H34	1.090337
C11	H32	1.090725
C11	H33	1.091738
C12	H36	1.087231
C12	H37	1.091188
C12	H35	1.091173
C13	H38	1.083287
C13	C15	1.326578
C16	C18	1.464367
C16	H39	1.094725
C16	C17	1.507524
C17	C20	1.388686
C17	C19	1.386489
C19	H40	1.082450
C19	C21	1.387311
C20	C22	1.384131
C20	H41	1.082222
C21	C23	1.390406
C22	H42	1.081496
C22	C23	1.380423
C24	C26	1.388751
C24	C25	1.387313
C25	H43	1.082005
C25	C27	1.385517
C26	C28	1.386598
C26	H44	1.081984
C27	H45	1.081896
C27	C29	1.387128
C28	H46	1.081705
C28	C29	1.386460
C29	H47	1.081384

Total SCF energy

	Value	Units
Total Energy	-2149.90913011	Eh
Nuclear Repulsion	3045.40700374	Eh
Electronic Energy	-5195.31613386	Eh
One Electron Energy	-9004.06294127	Eh
Two Electron Energy	3808.74680742	Eh
Potential Energy	-4293.45284547	Eh
Kinetic Energy	2143.54371536	Eh
Virial Ratio	2.00296958
Dispersion correction	-0.027140394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.85861	3.46139	-1.39722
y	16.96378	-16.31588	0.64790
z	27.18106	-26.67994	0.50113
μ [Debye]			4.11671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90913011	Eh
Final Single Point Energy	-2149.93627051
Nuclear Repulsion	3045.40700374	Eh
Dispersion correction	-0.027140394	Eh

Report data

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