Cyfluthrin_beta_CONF63_water

Title:	Cyfluthrin_beta_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455665
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_CONF63_water
Cl	-3.473047	4.882008	-1.649673
Cl	-5.072276	5.355790	0.704600
F	2.774698	-3.031320	-2.585690
O	0.884026	1.261630	1.557811
O	0.649033	2.157257	-0.476577
O	0.851909	-3.265323	-0.656857
N	3.328411	0.271250	3.535067
C	-2.275773	0.999593	0.161068
C	-2.255891	2.494495	-0.006182
C	-1.269104	1.837255	0.928509
C	-1.834436	0.157392	-1.010407
C	-3.358549	0.345578	0.982599
C	-3.297562	3.355167	0.567339
C	0.155984	1.800141	0.563076
C	-3.861453	4.387229	-0.046728
C	2.249871	0.996156	1.266734
C	2.411895	-0.100407	0.241283
C	2.837807	0.593765	2.546103
C	1.605062	-1.230917	0.306198
C	3.350597	0.030723	-0.769378
C	1.719743	-2.212859	-0.658550
C	3.491412	-0.966585	-1.724051
C	2.670955	-2.070803	-1.663026
C	1.333905	-4.537640	-0.461409
C	0.506315	-5.572454	-0.876220
C	2.553233	-4.799655	0.147354
C	0.909229	-6.884522	-0.682118
C	2.943952	-6.121047	0.328684
C	2.130681	-7.166569	-0.083438
H	-1.835603	2.832150	-0.946755
H	-1.463242	1.917215	1.992435
H	-2.700080	-0.084599	-1.629383
H	-1.107097	0.653447	-1.650165
H	-1.400749	-0.784849	-0.668889
H	-4.262678	0.216870	0.384943
H	-3.033527	-0.643558	1.308615
H	-3.622278	0.913291	1.873795
H	-3.632743	3.143993	1.575973
H	2.772588	1.900657	0.936914
H	0.866717	-1.352939	1.089763
H	3.971023	0.915392	-0.826145
H	4.215345	-0.875256	-2.522980
H	-0.443726	-5.350027	-1.345375
H	3.196490	-3.998578	0.489647
H	0.264057	-7.690254	-1.006884
H	3.895153	-6.326998	0.801851
H	2.443757	-8.191897	0.061661

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	1.721946
Cl2	C15	1.722991
F3	C23	1.335913
O4	C16	1.421526
O4	C14	1.345190
O5	C14	1.204785
O6	C21	1.364118
O6	C24	1.374522
N7	C18	1.150112
C8	C9	1.504360
C8	C10	1.517902
C8	C12	1.508328
C8	C11	1.508786
C9	H30	1.084127
C9	C13	1.467910
C9	C10	1.509755
C10	C14	1.471664
C10	H31	1.084445
C11	H33	1.088294
C11	H32	1.091343
C11	H34	1.092033
C12	H36	1.091016
C12	H37	1.089074
C12	H35	1.091425
C13	H38	1.083644
C13	C15	1.326727
C16	H39	1.095507
C16	C18	1.464368
C16	C17	1.510050
C17	C19	1.390412
C17	C20	1.385566
C19	H40	1.083521
C19	C21	1.381340
C20	C22	1.387751
C20	H41	1.082031
C21	C23	1.390668
C22	H42	1.081992
C22	C23	1.377015
C24	C26	1.387806
C24	C25	1.388457
C25	H43	1.082662
C25	C27	1.386195
C26	C28	1.389827
C26	H44	1.082898
C27	C29	1.389213
C27	H45	1.082092
C28	C29	1.387217
C28	H46	1.082167
C29	H47	1.081835

Solvation input


CPCM Dielectric	-0.03915008Eh
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	-2149.92498771	Eh
Nuclear Repulsion	2904.77851654	Eh
Electronic Energy	-5054.70350425	Eh
One Electron Energy	-8722.74143244	Eh
Two Electron Energy	3668.03792819	Eh
Potential Energy	-4293.37378444	Eh
Kinetic Energy	2143.44879672	Eh
Virial Ratio	2.00302139
Dispersion correction	-0.025025074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.63985	-7.88757	-0.24773
y	-32.09094	31.44623	-0.64471
z	4.40304	-4.55548	-0.15244
μ [Debye]			1.79778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92498771	Eh
Final Single Point Energy	-2149.95001279
CPCM Dielectric	-0.03915008	Eh
Nuclear Repulsion	2904.77851654	Eh
Dispersion correction	-0.025025074	Eh

Report data

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