Cyfluthrin_beta_CONF121_water

Title:	Cyfluthrin_beta_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455618
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_beta_CONF121_water
Cl	-2.460387	6.206579	-0.073629
Cl	-4.584281	5.855832	1.843925
F	2.564443	-3.145865	-2.879304
O	0.301454	0.724499	1.434020
O	0.601170	2.149724	-0.262233
O	0.932756	-3.916471	-0.817447
N	2.276867	-0.652954	3.694455
C	-2.496117	1.733726	-0.574099
C	-2.209501	3.065312	0.054626
C	-1.590558	1.810076	0.642973
C	-1.921542	1.460534	-1.942748
C	-3.833692	1.068327	-0.359354
C	-3.209110	3.784307	0.853321
C	-0.137073	1.615284	0.527120
C	-3.385341	5.099622	0.865341
C	1.684371	0.383856	1.370740
C	1.965465	-0.587754	0.252406
C	1.998170	-0.198695	2.675315
C	1.365756	-1.843898	0.257116
C	2.786923	-0.212412	-0.798936
C	1.576009	-2.711872	-0.796749
C	3.004600	-1.079546	-1.859834
C	2.386476	-2.309296	-1.854205
C	1.670244	-5.078015	-0.816850
C	3.002921	-5.133784	-0.435263
C	0.989737	-6.228241	-1.195555
C	3.659213	-6.358412	-0.459438
C	1.657525	-7.442503	-1.206471
C	2.997579	-7.514183	-0.846240
H	-1.520427	3.687397	-0.505078
H	-2.028163	1.437228	1.561691
H	-2.672997	1.688442	-2.700016
H	-1.041143	2.055974	-2.171060
H	-1.658303	0.406663	-2.048238
H	-4.580442	1.494766	-1.031219
H	-3.759203	0.002733	-0.580560
H	-4.203288	1.164985	0.660284
H	-3.857448	3.202118	1.497146
H	2.306306	1.277209	1.259474
H	0.727149	-2.159067	1.074277
H	3.259078	0.760701	-0.802114
H	3.635672	-0.794383	-2.690866
H	3.536729	-4.248613	-0.113464
H	-0.053140	-6.169170	-1.480111
H	4.700388	-6.401130	-0.167979
H	1.125675	-8.336329	-1.505109
H	3.519197	-8.461553	-0.864107

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	1.721208
Cl2	C15	1.722480
F3	C23	1.335046
O4	C14	1.344720
O4	C16	1.425658
O5	C14	1.205698
O6	C21	1.365746
O6	C24	1.375890
N7	C18	1.150074
C8	C9	1.500188
C8	C10	1.518924
C8	C12	1.509297
C8	C11	1.509295
C9	C13	1.467680
C9	C10	1.518177
C9	H30	1.084012
C10	C14	1.471049
C10	H31	1.083770
C11	H32	1.090909
C11	H34	1.091360
C11	H33	1.087096
C12	H37	1.088855
C12	H35	1.091278
C12	H36	1.090858
C13	C15	1.327123
C13	H38	1.083419
C16	C17	1.507883
C16	C18	1.462789
C16	H39	1.094195
C17	C19	1.391967
C17	C20	1.386000
C19	C21	1.381382
C19	H40	1.083929
C20	C22	1.387375
C20	H41	1.081614
C21	C23	1.391811
C22	H42	1.081750
C22	C23	1.376370
C24	C25	1.387352
C24	C26	1.389074
C25	H43	1.082605
C25	C27	1.389611
C26	C28	1.385818
C26	H44	1.082614
C27	C29	1.386788
C27	H45	1.082044
C28	C29	1.389478
C28	H46	1.082116
C29	H47	1.081626

Solvation input


CPCM Dielectric	-0.03741759Eh
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	-2149.92578995	Eh
Nuclear Repulsion	2851.81038661	Eh
Electronic Energy	-5001.73617656	Eh
One Electron Energy	-8616.84471188	Eh
Two Electron Energy	3615.10853532	Eh
Potential Energy	-4293.36496558	Eh
Kinetic Energy	2143.43917563	Eh
Virial Ratio	2.00302626
Dispersion correction	-0.023549955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.67295	-5.07999	-0.40704
y	-31.55183	31.08533	-0.46650
z	-9.23400	8.17851	-1.05549
μ [Debye]			3.11032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92578995	Eh
Final Single Point Energy	-2149.94933991
CPCM Dielectric	-0.03741759	Eh
Nuclear Repulsion	2851.81038661	Eh
Dispersion correction	-0.023549955	Eh

Report data

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