Cyhalothrin_CONF346_water

Title:	Cyhalothrin_CONF346_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456047
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF346_water
Cl	2.988639	-0.405689	2.231311
F	4.791692	-3.692600	1.230445
F	4.362639	-2.927218	3.197795
F	5.597650	-1.798158	1.856440
O	-1.481219	-1.167238	0.009015
O	-1.981329	-3.257110	-0.578286
O	-2.465395	3.964811	-0.203702
N	-4.405765	-1.146846	-1.745040
C	1.084953	-1.620534	-1.618210
C	1.355199	-1.679580	-0.138445
C	0.272054	-2.554329	-0.747879
C	0.501419	-0.340731	-2.167240
C	2.033131	-2.288968	-2.585350
C	2.548274	-2.336910	0.396349
C	-1.159023	-2.383435	-0.440176
C	3.304662	-1.881670	1.388796
C	-2.842536	-0.915820	0.341895
C	4.516130	-2.582469	1.913674
C	-2.906030	0.487558	0.884348
C	-3.699982	-1.063895	-0.840329
C	-2.676476	1.563791	0.032156
C	-3.136779	0.685538	2.235720
C	-2.661624	2.847942	0.554491
C	-3.133734	1.979928	2.740939
C	-2.890703	3.059525	1.911571
C	-1.897306	3.860639	-1.454680
C	-2.607199	4.368614	-2.530516
C	-0.629816	3.318891	-1.623744
C	-2.037865	4.334960	-3.796675
C	-0.078549	3.278930	-2.895967
C	-0.778040	3.784550	-3.984860
H	1.004520	-0.817601	0.415782
H	0.523637	-3.602408	-0.863798
H	-0.176574	-0.546528	-2.997123
H	-0.032628	0.249246	-1.426572
H	1.311332	0.281291	-2.552012
H	2.908294	-1.660248	-2.755794
H	2.378576	-3.264094	-2.245289
H	1.538225	-2.436074	-3.546369
H	2.838534	-3.276593	-0.058300
H	-3.192848	-1.627825	1.094887
H	-2.514159	1.393407	-1.025486
H	-3.312771	-0.158630	2.889325
H	-3.312456	2.147937	3.794315
H	-2.881469	4.067133	2.307127
H	-3.592120	4.791559	-2.378895
H	-0.077702	2.932336	-0.776026
H	-2.588139	4.735375	-4.637876
H	0.906957	2.853538	-3.033293
H	-0.340212	3.753152	-4.973541

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	C16	1.728647
F2	C18	1.332339
F3	C18	1.338424
F4	C18	1.337200
O5	C15	1.335933
O5	C17	1.423799
O6	C15	1.207713
O7	C26	1.377869
O7	C23	1.364096
N8	C20	1.150440
C9	C10	1.505398
C9	C12	1.509914
C9	C13	1.510366
C9	C11	1.513358
C10	H32	1.083121
C10	C14	1.463392
C10	C11	1.519802
C11	H33	1.084067
C11	C15	1.473726
C12	H35	1.087138
C12	H34	1.091207
C12	H36	1.091293
C13	H38	1.088965
C13	H39	1.090931
C13	H37	1.090986
C14	C16	1.328276
C14	H40	1.083495
C16	C18	1.494748
C17	C19	1.505907
C17	H41	1.093923
C17	C20	1.467921
C19	C21	1.391835
C19	C22	1.385153
C21	H42	1.083505
C21	C23	1.386398
C22	C24	1.389497
C22	H43	1.082032
C23	C25	1.392448
C24	C25	1.382912
C24	H44	1.081559
C25	H45	1.082508
C26	C28	1.388742
C26	C27	1.385428
C27	C29	1.388680
C27	H46	1.082562
C28	H47	1.082996
C28	C30	1.387099
C29	C31	1.387632
C29	H48	1.082013
C30	H49	1.082145
C30	C31	1.389470
C31	H50	1.081744

Solvation input


CPCM Dielectric	-0.04316863Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17483544	Eh
Nuclear Repulsion	3190.09123083	Eh
Electronic Energy	-5118.26606627	Eh
One Electron Energy	-8986.26999218	Eh
Two Electron Energy	3868.00392592	Eh
Potential Energy	-3849.76960488	Eh
Kinetic Energy	1921.59476944	Eh
Virial Ratio	2.00342427
Dispersion correction	-0.026977442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.19273	27.27193	1.07920
y	18.16913	-17.32403	0.84509
z	-29.87965	29.88377	0.00412
μ [Debye]			3.48410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17483544	Eh
Final Single Point Energy	-1928.20181288
CPCM Dielectric	-0.04316863	Eh
Nuclear Repulsion	3190.09123083	Eh
Dispersion correction	-0.026977442	Eh

Report data

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