Cyfluthrin_CONF311_gas

Title:	Cyfluthrin_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454962
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_CONF311_gas
Cl	-3.014162	2.394903	-2.416154
Cl	-5.740232	2.853805	-1.580232
F	4.915064	-2.396765	2.293115
O	0.355167	0.952519	-0.347258
O	0.654463	3.176119	-0.400708
O	2.560524	-3.370131	1.600045
N	1.163427	-0.545483	-3.210595
C	-1.694135	3.125527	1.689313
C	-2.205466	3.502951	0.341145
C	-1.367554	2.253417	0.486296
C	-2.648077	2.507770	2.683963
C	-0.633456	3.985977	2.330407
C	-3.637537	3.392829	-0.014147
C	-0.025040	2.226894	-0.123899
C	-4.072476	2.940291	-1.182747
C	1.611543	0.723829	-0.968364
C	2.498583	-0.101097	-0.072607
C	1.347662	0.018483	-2.226863
C	2.075232	-1.360897	0.339909
C	3.729154	0.386949	0.331043
C	2.891484	-2.145973	1.135485
C	4.549747	-0.388341	1.140083
C	4.131335	-1.640117	1.528344
C	1.673636	-4.152155	0.906839
C	1.812495	-4.386133	-0.454842
C	0.655284	-4.751710	1.629773
C	0.908563	-5.221533	-1.091818
C	-0.233766	-5.596252	0.981872
C	-0.116064	-5.828738	-0.379801
H	-1.683891	4.329292	-0.135743
H	-1.895632	1.307936	0.447885
H	-3.396528	1.872410	2.209557
H	-2.103981	1.894667	3.403541
H	-3.175462	3.282856	3.243525
H	-0.005078	3.395880	2.999534
H	0.012742	4.474324	1.605579
H	-1.109522	4.764801	2.928627
H	-4.378722	3.727920	0.701901
H	2.100043	1.673166	-1.206155
H	1.109149	-1.738688	0.027775
H	4.059868	1.368600	0.017959
H	5.517088	-0.027273	1.461835
H	2.613884	-3.923257	-1.016507
H	0.569771	-4.561207	2.691396
H	1.011078	-5.399229	-2.153885
H	-1.026431	-6.067995	1.547130
H	-0.816006	-6.480849	-0.884022

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	1.714284
Cl2	C15	1.716649
F3	C23	1.331023
O4	C16	1.420054
O4	C14	1.348510
O5	C14	1.199740
O6	C24	1.370645
O6	C21	1.350523
N7	C18	1.148795
C8	C12	1.508780
C8	C9	1.490458
C8	C10	1.521342
C8	C11	1.510284
C9	C13	1.479590
C9	H30	1.087337
C9	C10	1.511456
C10	H31	1.083640
C10	C14	1.474919
C11	H33	1.090747
C11	H32	1.090377
C11	H34	1.091789
C12	H36	1.086936
C12	H37	1.091363
C12	H35	1.091240
C13	H38	1.083682
C13	C15	1.326495
C16	C17	1.506560
C16	C18	1.466617
C16	H39	1.093809
C17	C20	1.383990
C17	C19	1.391579
C19	H40	1.083268
C19	C21	1.384035
C20	H41	1.082142
C20	C22	1.388882
C21	C23	1.395514
C22	C23	1.375776
C22	H42	1.081500
C24	C26	1.385330
C24	C25	1.388597
C25	H43	1.082565
C25	C27	1.385902
C26	H44	1.081965
C26	C28	1.386880
C27	H45	1.081698
C27	C29	1.387633
C28	H46	1.081839
C28	C29	1.386383
C29	H47	1.081391

Total SCF energy

	Value	Units
Total Energy	-2149.91225533	Eh
Nuclear Repulsion	2915.42186207	Eh
Electronic Energy	-5065.33411740	Eh
One Electron Energy	-8744.28865542	Eh
Two Electron Energy	3678.95453801	Eh
Potential Energy	-4293.44137670	Eh
Kinetic Energy	2143.52912136	Eh
Virial Ratio	2.00297786
Dispersion correction	-0.023911074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.15775	-5.55767	-0.39992
y	-1.86156	2.26408	0.40252
z	20.11675	-18.60536	1.51139
μ [Debye]			4.10345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91225533	Eh
Final Single Point Energy	-2149.93616641
Nuclear Repulsion	2915.42186207	Eh
Dispersion correction	-0.023911074	Eh

Report data

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