Cyhalothrin_CONF133_octanol

Title:	Cyhalothrin_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455863
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_CONF133_octanol
Cl	2.870477	-4.981205	-0.995136
F	5.510784	-2.141308	-1.212890
F	5.134654	-3.779255	-2.557456
F	5.753125	-4.169688	-0.537454
O	-0.969215	0.215829	-0.951095
O	-1.411627	-1.929907	-0.501872
O	-3.704369	3.659862	2.063404
N	-2.209610	2.246617	-3.233688
C	1.113550	-1.636526	1.323466
C	1.503248	-2.334696	0.047897
C	0.749036	-1.017537	-0.008469
C	0.064413	-2.292637	2.187489
C	2.159688	-0.908795	2.132684
C	2.895230	-2.347831	-0.407460
C	-0.642069	-1.004795	-0.497913
C	3.561307	-3.404070	-0.860245
C	-2.318345	0.413466	-1.376375
C	4.993360	-3.366885	-1.293121
C	-3.190022	0.831579	-0.217861
C	-2.250182	1.446368	-2.411522
C	-3.012475	2.088258	0.355796
C	-4.120084	-0.059186	0.294342
C	-3.778891	2.447027	1.454723
C	-4.879745	0.314697	1.396416
C	-4.712115	1.556046	1.980957
C	-2.703082	4.540365	1.731255
C	-1.386171	4.277555	2.082422
C	-3.051012	5.717653	1.088420
C	-0.406985	5.211123	1.775776
C	-2.062937	6.648547	0.796327
C	-0.740542	6.396607	1.132901
H	0.915181	-3.215113	-0.184861
H	1.330708	-0.145046	-0.284096
H	0.554379	-2.908489	2.943745
H	-0.529654	-1.540962	2.710844
H	-0.615176	-2.937453	1.635550
H	2.871827	-0.354434	1.522667
H	1.680480	-0.193105	2.802994
H	2.721991	-1.613655	2.747992
H	3.432402	-1.408116	-0.365689
H	-2.720586	-0.489147	-1.845016
H	-2.289065	2.777479	-0.063493
H	-4.254617	-1.033365	-0.156962
H	-5.608633	-0.371875	1.806684
H	-5.305461	1.846456	2.839132
H	-1.128087	3.356570	2.590932
H	-4.084616	5.906667	0.826629
H	0.621843	5.011223	2.045877
H	-2.331334	7.571918	0.299219
H	0.027080	7.122763	0.899711

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	1.727077
F2	C18	1.332743
F3	C18	1.337369
F4	C18	1.338943
O5	C15	1.342506
O5	C17	1.428312
O6	C15	1.203357
O7	C26	1.374112
O7	C23	1.359049
N8	C20	1.148042
C9	C11	1.513297
C9	C13	1.509580
C9	C10	1.505451
C9	C12	1.509207
C10	C14	1.464628
C10	H32	1.084036
C10	C11	1.518855
C11	C15	1.474751
C11	H33	1.084229
C12	H34	1.091450
C12	H36	1.087320
C12	H35	1.091710
C13	H38	1.091406
C13	H39	1.091612
C13	H37	1.089302
C14	C16	1.328275
C14	H40	1.083219
C16	C18	1.496509
C17	C20	1.463920
C17	C19	1.508905
C17	H41	1.093678
C19	C21	1.392784
C19	C22	1.385940
C21	H42	1.083582
C21	C23	1.386993
C22	H43	1.082035
C22	C24	1.389763
C23	C25	1.393440
C24	C25	1.382294
C24	H44	1.082118
C25	H45	1.082987
C26	C27	1.388035
C26	C28	1.385749
C27	H46	1.083237
C27	C29	1.387222
C28	H47	1.082866
C28	C30	1.388587
C29	H48	1.082313
C29	C31	1.389216
C30	C31	1.387618
C30	H49	1.082482
C31	H50	1.082092

Solvation input


CPCM Dielectric	-0.03235481Eh
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	-1928.19022117	Eh
Nuclear Repulsion	3077.04899923	Eh
Electronic Energy	-5005.23922039	Eh
One Electron Energy	-8760.73397420	Eh
Two Electron Energy	3755.49475381	Eh
Potential Energy	-3849.78551227	Eh
Kinetic Energy	1921.59529110	Eh
Virial Ratio	2.00343201
Dispersion correction	-0.024435316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.05296	32.79452	-0.25844
y	32.55842	-31.96264	0.59578
z	25.98088	-23.85568	2.12520
μ [Debye]			5.64842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19022117	Eh
Final Single Point Energy	-1928.21465648
CPCM Dielectric	-0.03235481	Eh
Nuclear Repulsion	3077.04899923	Eh
Dispersion correction	-0.024435316	Eh

Report data

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