Cyfluthrin_CONF3_octanol

Title:	Cyfluthrin_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455113
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_CONF3_octanol
Cl	-1.705374	-0.282852	2.111434
Cl	-4.470592	-0.938105	1.615045
F	4.246975	-3.205136	-0.755774
O	0.887772	2.004109	-0.100568
O	0.629534	3.341733	1.675237
O	1.703104	-2.900998	-0.089610
N	3.236865	3.726669	-1.685911
C	-1.992614	2.977459	-0.763181
C	-1.911559	1.541402	-0.368430
C	-1.301535	2.584427	0.537680
C	-3.300752	3.708913	-0.587840
C	-1.193800	3.457814	-1.949304
C	-3.099693	0.785607	0.086447
C	0.146520	2.703175	0.777068
C	-3.092653	-0.030216	1.130429
C	2.293404	1.995059	0.033750
C	2.817106	0.595047	-0.221202
C	2.835821	2.961090	-0.929537
C	1.974986	-0.495584	-0.050451
C	4.150371	0.399185	-0.555170
C	2.453478	-1.782905	-0.247020
C	4.640017	-0.886827	-0.726532
C	3.790144	-1.960492	-0.580313
C	0.351001	-2.859972	-0.332131
C	-0.478718	-3.468886	0.595275
C	-0.168551	-2.280759	-1.482974
C	-1.848335	-3.492631	0.370736
C	-1.540369	-2.300707	-1.687333
C	-2.385252	-2.903099	-0.763999
H	-1.204356	0.942174	-0.937049
H	-1.865794	2.837557	1.428312
H	-3.942903	3.559473	-1.458207
H	-3.851857	3.379648	0.293876
H	-3.128032	4.781640	-0.485454
H	-0.873893	4.492324	-1.811826
H	-0.310821	2.854637	-2.149953
H	-1.816471	3.424296	-2.845368
H	-4.017227	0.871607	-0.484737
H	2.595899	2.325228	1.033113
H	0.942046	-0.356976	0.238291
H	4.824149	1.236798	-0.683953
H	5.677299	-1.052666	-0.986820
H	-0.057119	-3.917649	1.485951
H	0.482278	-1.818952	-2.215195
H	-2.496581	-3.966707	1.096108
H	-1.947781	-1.845019	-2.580669
H	-3.454033	-2.913671	-0.930759

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	1.717771
Cl2	C15	1.719835
F3	C23	1.337393
O4	C16	1.412064
O4	C14	1.344765
O5	C14	1.203232
O6	C21	1.355718
O6	C24	1.374293
N7	C18	1.148499
C8	C11	1.508971
C8	C12	1.508553
C8	C9	1.491529
C8	C10	1.524567
C9	H30	1.087446
C9	C10	1.510320
C9	C13	1.479798
C10	H31	1.084292
C10	C14	1.472505
C11	H34	1.091356
C11	H33	1.090667
C11	H32	1.091892
C12	H37	1.091684
C12	H35	1.091536
C12	H36	1.087996
C13	C15	1.324959
C13	H38	1.084212
C16	C17	1.516344
C16	H39	1.095099
C16	C18	1.468112
C17	C20	1.388341
C17	C19	1.388452
C19	H40	1.081457
C19	C21	1.387368
C20	H41	1.082662
C20	C22	1.386703
C21	C23	1.388991
C22	C23	1.377106
C22	H42	1.082223
C24	C25	1.385385
C24	C26	1.389195
C25	H43	1.082792
C25	C27	1.388104
C26	H44	1.083047
C26	C28	1.387100
C27	H45	1.082190
C27	C29	1.386885
C28	C29	1.388974
C28	H46	1.082444
C29	H47	1.081764

Solvation input


CPCM Dielectric	-0.03049798Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93285937	Eh
Nuclear Repulsion	3156.98000112	Eh
Electronic Energy	-5306.91286049	Eh
One Electron Energy	-9226.52274628	Eh
Two Electron Energy	3919.60988579	Eh
Potential Energy	-4293.39430008	Eh
Kinetic Energy	2143.46144071	Eh
Virial Ratio	2.00301914
Dispersion correction	-0.031337272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.57167	6.87142	-1.70025
y	18.05807	-18.29870	-0.24064
z	-15.94533	15.42232	-0.52301
μ [Debye]			4.56271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93285937	Eh
Final Single Point Energy	-2149.96419664
CPCM Dielectric	-0.03049798	Eh
Nuclear Repulsion	3156.98000112	Eh
Dispersion correction	-0.031337272	Eh

Report data

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